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1.
Hiroshi Katagiri Masao Morimoto Kenichi Sakai 《Acta Crystallographica. Section C, Structural Chemistry》2010,66(1):o20-o24
The crystal structures of a pair of diastereomeric 1:2 salts of (R)‐ and (S)‐2‐methylpiperazine with (2S,3S)‐tartaric acid, namely (R)‐2‐methylpiperazinediium bis[hydrogen (2S,3S)‐tartrate] monohydrate, (I), and (S)‐2‐methylpiperazinediium bis[hydrogen (2S,3S)‐tartrate] monohydrate, (II), both C5H14N22+·2C4H5O6−·H2O, each reveal the formation of well‐defined head‐to‐tail‐connected hydrogen tartrate chains; these chains are linked into a two‐dimensional sheet via intermolecular hydrogen bonds involving hydroxy groups and water molecules, resulting in a layer structure. The (R)‐2‐methylpiperazinediium ions lie between the hydrogen tartrate layers in the most stable equatorial conformation in (I), whereas in (II), these ions are in an unstable axial position inside the more interconnected layers and form a larger number of intermolecular hydrogen bonds than are observed in (I). 相似文献
2.
Udo Beckmann Sally Brooker 《Acta Crystallographica. Section C, Structural Chemistry》2006,62(11):o653-o655
The structure of the cocrystallized 1:1 adduct of (S,S)‐4‐amino‐3,5‐bis(1‐hydroxyethyl)‐1,2,4‐triazole and (S,S)‐1,2‐bis(2‐hydroxypropionyl)hydrazine, C6H12N4O2·C6H12N2O4, has tetragonal symmetry. All eight O‐ and N‐bound H atoms are involved in intermolecular hydrogen bonds, resulting in infinite zigzag chains of the triazole molecules, with the hydrazine molecules filling the gaps between the chains and completing a three‐dimensional hydrogen‐bonded array. 相似文献
3.
Lynn Dennany Alan R. Kennedy Brandon Walker 《Acta Crystallographica. Section C, Structural Chemistry》2015,71(10):844-849
Despite the high profile of amphetamine, there have been relatively few structural studies of its salt forms. The lack of any halide salt forms is surprising as the typical synthetic route for amphetamine initially produces the chloride salt. (S)‐Amphetamine hydrochloride [systematic name: (2S)‐1‐phenylpropan‐2‐aminium chloride], C9H14N+·Cl−, has a Z′ = 6 structure with six independent cation–anion pairs. That these are indeed crystallographically independent is supported by different packing orientations of the cations and by the observation of a wide range of cation conformations generated by rotation about the phenyl–CH2 bond. The supramolecular contacts about the anions also differ, such that both a wide variation in the geometry of the three N—H...Cl hydrogen bonds formed by each chloride anion and differences in C—H...Cl contacts are apparent. (S)‐Amphetamine hydrobromide [systematic name: (2S)‐1‐phenylpropan‐2‐aminium bromide], C9H14N+·Br−, is broadly similar to the hydrochloride in terms of cation conformation, the existence of three N—H...X hydrogen‐bond contacts per anion and the overall two‐dimensional hydrogen‐bonded sheet motif. However, only the chloride structure features organic bilayers and Z′ > 1. 相似文献
4.
The crystal and molecular structures of (1S,3aR,7S,8S,8aR,8bR)‐(+)‐7,8‐Di‐tert‐butoxy‐1‐ph‐ enyloctahydro‐1H‐pyrrolo(1,‐b)‐1H‐phospholo(2,‐ d)isoxazole 1‐oxide ( III , hereafter) and (1R,3aS,7S, 8S,8aS,8bS)‐(+)‐7,8‐Di‐tert‐butoxy‐1‐phenyloctahyd‐ ro‐1H‐pyrrolo(1,2‐b)‐1H‐phospholo(2,3‐d)isoxazole 1‐ oxide ( IV , hereafter) have been determined. III crystallizes in space group P212121, and IV in P21 one. The conformational analysis of the puckered heteroatom three‐ring system shows the conformation of noticeable distorted envelope with puckering amplitude Q2 = 0.397 Å, the intermediate conformation between twisted and envelope with Q2 = 0.353 Å, and half‐chair conformation with Q2 = 0.451 Å, for phospholane, oxazolidine, and pyrrolidine rings of III , respectively. Rings in molecule of IV adopt conformations of envelopes with Q2 = 0.381 Å, Q2 = 0.367 Å, and Q2 = 0.363 Å, respectively, for the rings as described above. The molecules of III are assembled by intermolecular weak hydrogen bonds to the one‐dimensional chain along x‐axis. The structure of IV is built‐up of weak intermolecular hydrogen bonds to form a two‐dimensional hydrogen bond network. The differences in conformation between compounds III and IV cause changes in hydrogen bonding pattern, because in molecule IV there is no hydrogen cavern filled with three hydrogen bond donors, and one weak hydrogen bond has not enough strength to force such an arrangement as it is in III . © 2005 Wiley Periodicals, Inc. Heteroatom Chem 16:613–620, 2005; Published online in Wiley InterScience ( www.interscience.wiley.com ). DOI 10.1002/hc.20160 相似文献
5.
Thomas Gelbrich Volker Kahlenberg Christoph Langes Ulrich J. Griesser 《Acta Crystallographica. Section C, Structural Chemistry》2013,69(2):179-182
The crystal structure of the title compound [systematic name: (1S,3aR,6aS)‐2‐((2S)‐2‐{[(2S)‐2‐cyclohexyl‐2‐(pyrazine‐2‐carbonylamino)acetyl]amino}‐3,3‐dimethylbutanoyl)‐N‐[(3S)‐1‐(cyclopropylamino)‐1,2‐dioxohexan‐3‐yl]‐3,3a,4,5,6,6a‐hexahydro‐1H‐cyclopenta[c]pyrrole‐1‐carboxamide], C36H53N7O6, contains two independent molecules, which possess distinct conformations and a disordered cyclopenta[c]pyrrolidine unit. In the crystal, molecules are linked into helical chains via three‐point N—H...O hydrogen‐bond connections in which three NH and three carbonyl groups per molecule are utilized. The chiralities of the six stereocentres per molecule inferred from this study are in agreement with the synthetic procedure. 相似文献
6.
Sandra L. Gmez Walter Raysth Alirio Palma Justo Cobo John N. Low Christopher Glidewell 《Acta Crystallographica. Section C, Structural Chemistry》2008,64(9):o519-o523
In (2SR,4RS)‐7‐chloro‐2‐exo‐(4‐chlorophenyl)‐2,3,4,5‐tetrahydro‐1H‐1,4‐epoxy‐1‐benzazepine, C16H13Cl2NO, (I), the molecules are linked by a combination of C—H...O and C—H...N hydrogen bonds into a chain of edge‐fused R33(12) rings. The isomeric compound (2S,4R)‐7‐chloro‐2‐exo‐(2‐chlorophenyl)‐2,3,4,5‐tetrahydro‐1H‐1,4‐epoxy‐1‐benzazepine, (II), crystallizes as a single 2S,4R enantiomer and the molecules are linked into a three‐dimensional framework structure by two C—H...O hydrogen bonds and one C—H...π(arene) hydrogen bond. The molecules of (2S,4R)‐7‐chloro‐2‐exo‐(1‐naphthyl)‐2,3,4,5‐tetrahydro‐1H‐1,4‐epoxy‐1‐benzazepine, C20H16ClNO, (III), are also linked into a three‐dimensional framework structure, here by one C—H...O hydrogen bond and two C—H...π(arene) hydrogen bonds. The significance of this study lies in its observation of the variations in molecular configuration and conformation, and in the variation in the patterns of supramolecular aggregation, consequent upon modest changes in the peripheral substituents. 相似文献
7.
K. Ravikumar B. Sridhar Harihara Krishnan A. N. Singh 《Acta Crystallographica. Section C, Structural Chemistry》2008,64(12):o653-o656
Molecules of eletriptan hydrobromide monohydrate (systematic name: (1S,2R)‐1‐methyl‐2‐{5‐[2‐(phenylsulfonyl)ethyl]‐1H‐indol‐3‐ylmethyl}pyrrolidinium bromide monohydrate), C22H27N2O2S+·Br−·H2O, (I), and naratriptan hydrochloride (systematic name: 1‐methyl‐4‐{5‐[2‐(methylsulfamoyl)ethyl]‐1H‐indol‐3‐yl}piperidinium chloride), C17H26N3O2S+·Cl−, (II), adopt conformations similar to other triptans. The C‐2 and C‐5 substituents of the indole ring, both of which are in a region of conformational flexibility, are found to be oriented on either side of the indole ring plane in (I), whilst they are on the same side in (II). The N atom in the C‐2 side chain is protonated in both structures and is involved in the hydrogen‐bonding networks. In (I), the water molecules create helical hydrogen‐bonded chains along the c axis. In (II), the hydrogen bonding of the chloride ions results in macrocyclic R42(20) and R42(24) ring motifs that form sheets in the bc plane. This structural analysis provides an insight into the molecular structure–activity relationships within this class of compound, which is of use for drug development. 相似文献
8.
Wei Sun Yan‐Tuan Li Zhi‐Yong Wu 《Acta Crystallographica. Section C, Structural Chemistry》2007,63(4):m177-m180
The title compound, [Co(C4H4O5)(C6H6N4S2)(H2O)]·3H2O, displays a distorted octahedral coordination geometry. The tridentate oxydiacetate dianion chelates the CuII atom in the meridional mode. In the crystal packing, hydrophilic and hydrophobic layers are arranged in an alternating manner. In addition, a three‐dimensional hydrogen‐bonding framework and π–π stacking are present. 相似文献
9.
Saki Mohri Shinji Ohisa Katsuhiro Isozaki Noriyuki Yonezawa Akiko Okamoto 《Acta Crystallographica. Section C, Structural Chemistry》2015,71(5):344-350
In the molecule of (2,7‐dimethoxynaphthalen‐1‐yl)(3‐fluorophenyl)methanone, C19H15FO3, (I), the dihedral angle between the plane of the naphthalene ring system and that of the benzene ring is 85.90 (5)°. The molecules exhibit axial chirality, with either an R‐ or an S‐stereogenic axis. In the crystal structure, each enantiomer is stacked into a columnar structure and the columns are arranged alternately to form a stripe structure. A pair of (methoxy)C—H...F hydrogen bonds and π–π interactions between the benzene rings of the aroyl groups link an R‐ and an S‐isomer to form a dimeric pair. These dimeric pairs are piled up in a columnar fashion through (benzene)C—H...O=C and (benzene)C—H...OCH3 hydrogen bonds. The analogous 1‐benzoylated compound, namely (2,7‐dimethoxynaphthalen‐1‐yl)(phenyl)methanone [Kato et al. (2010). Acta Cryst. E 66 , o2659], (II), affords three independent molecules having slightly different dihedral angles between the benzene and naphthalene rings. The three independent molecules form separate columns and the three types of column are connected to each other via two C—H...OCH3 hydrogen bonds and one C—H...O=C hydrogen bond. Two of the three columns are formed by the same enantiomeric isomer, whereas the remaining column consists of the counterpart isomer. In the case of the fluorinated 1‐benzoylated naphthalene analogue, namely (2,7‐dimethoxynaphthalen‐1‐yl)(4‐fluorophenyl)methanone [Watanabe et al. (2011). Acta Cryst. E 67 , o1466], (III), the molecular packing is similar to that of (I), i.e. it consists of stripes of R‐ and S‐enantiomeric columns. A pair of C—H...F hydrogen bonds between R‐ and S‐isomers, and C—H...O=C hydrogen bonds between R(or S)‐isomers, are also observed. Consequently, the stripe structure is apparently induced by the formation of R...S dimeric pairs stacked in a columnar fashion. The pair of C—H...F hydrogen bonds effectively stabilizes the dimeric pair of R‐ and S‐enantiomers. In addition, the co‐existence of C—H...F and C—H...O=C hydrogen bonds makes possible the formation of a structure with just one independent molecule. 相似文献
10.
Mahendra Varne Vaishali Samant Dr. Jahur A. Mondal Dr. Sandip K. Nayak Dr. Hirendra N. Ghosh Dr. Dipak K. Palit Dr. 《Chemphyschem》2009,10(17):2979-2994
The dynamics of the excited states of 1‐aminofluoren‐9‐one (1AF) and 1‐(N,N‐dimethylamino)‐fluoren‐9‐one (1DMAF) are investigated by using steady‐state absorption and fluorescence as well as subpicosecond time‐resolved absorption spectroscopic techniques. Following photoexcitation of 1AF, which exists in the intramolecular hydrogen‐bonded form in aprotic solvents, the excited‐state intramolecular proton‐transfer reaction is the only relaxation process observed in the excited singlet (S1) state. However, in protic solvents, the intramolecular hydrogen bond is disrupted in the excited state and an intermolecular hydrogen bond is formed with the solvent leading to reorganization of the hydrogen‐bond network structure of the solvent. The latter takes place in the timescale of the process of solvation dynamics. In the case of 1DMAF, the main relaxation pathway for the locally excited singlet, S1(LE), or S1(ICT) state is the configurational relaxation, via nearly barrierless twisting of the dimethylamino group to form the twisted intramolecular charge‐transfer, S1(TICT), state. A crossing between the excited‐state and ground‐state potential energy curves is responsible for the fast, radiationless deactivation and nonemissive character of the S1(TICT) state in polar solvents, both aprotic and protic. However, in viscous but strong hydrogen‐bond‐donating solvents, such as ethylene glycol and glycerol, crossing between the potential energy surfaces for the ground electronic state and the hydrogen‐bonded complex formed between the S1(TICT) state and the solvent is possibly avoided and the hydrogen‐bonded complex is weakly emissive. 相似文献
11.
Andrei V. Churakov Elmira Kh. Lermontova Kirill V. Zaitsev Mengmeng Huang Sergey S. Karlov Galina S. Zaitseva Judith A. K. Howard 《Acta Crystallographica. Section C, Structural Chemistry》2009,65(11):o587-o592
Four distinct hydrogen‐bonding topologies were observed in the structures of six diethanolamine ligands. These compounds are (1R*,2R*)‐2‐[(2‐hydroxyethyl)(methyl)amino]‐1,2‐diphenylethanol, C17H21NO2, (I), 1‐[(2S)‐2‐(hydroxydiphenylmethyl)pyrrolidin‐1‐yl]‐2‐methylpropan‐2‐ol, C21H27NO2, (II), 2‐[(2‐hydroxyethyl)(methyl)amino]‐1,1‐diphenylethanol, C17H21NO2, (III), 1‐{(2‐hydroxy‐2‐methylpropyl)[(1S)‐1‐phenylethyl]amino}‐2‐methylpropan‐2‐ol, C16H27NO2, (IV), 1‐{[(2R)‐2‐hydroxy‐2‐phenylethyl][(1S)‐1‐phenylethyl]amino}‐2‐methylpropan‐2‐ol, C20H27NO2, (V), and (1R*,2S*)‐2‐[(2‐hydroxyethyl)(methyl)amino]‐1,2‐diphenylethanol, C17H21NO2, (VI). In each compound, all `active' hydroxy H atoms are engaged in hydrogen bonding, but the N atoms are not involved in intermolecular hydrogen bonding. In the structures of (I), (II) and (IV)–(VI), molecules are linked into chains by intermolecular O—H...O interactions. These chains are organized in such a way as to hide the hydrophilic groups inside, and so the outer surfaces of the chains are hydrophobic. The structure of (VI) contains two distinct non‐equivalent systems of intermolecular O—H...O hydrogen bonds formed by disordered hydroxy H atoms. 相似文献
12.
《Acta Crystallographica. Section C, Structural Chemistry》2018,74(10):1116-1122
The synthesis and characterization of two dinuclear complexes, namely fac‐hexacarbonyl‐1κ3C,2κ3C‐(pyridine‐1κN)[μ‐2,2′‐sulfanediyldi(ethanethiolato)‐1κ2S1,S3:2κ3S1,S2,S3]dirhenium(I), [Re2(C4H8S3)(C5H5N)(CO)6], ( 1 ), and tetraethylammonium fac‐tris(μ‐2‐methoxybenzenethiolato‐κ2S:S)bis[tricarbonylrhenium(I)], (C8H20N)[Re2(C7H7OS)3(CO)6], ( 2 ), together with two mononuclear complexes, namely (2,2′‐bithiophene‐5‐carboxylic acid‐κ2S,S′)bromidotricarbonylrhenium(I), ( 3 ), and bromidotricarbonyl(methyl benzo[b]thiophene‐2‐carboxylate‐κ2O,S)rhenium(I), ( 4 ), are reported. Crystals of ( 1 ) and ( 2 ) were characterized by X‐ray diffraction. The crystal structure of ( 1 ) revealed two Re—S—Re bridges. The thioether S atom only bonds to one of the ReI metal centres, while the geometry of the second ReI metal centre is completed by a pyridine ligand. The structure of ( 2 ) is characterized by three S‐atom bridges and an Re…Re nonbonding distance of 3.4879 (5) Å, which is shorter than the distance found for ( 1 ) [3.7996 (6)/3.7963 (6) Å], but still clearly a nonbonding distance. Complex ( 1 ) is stabilized by six intermolecular hydrogen‐bond interactions and an O…O interaction, while ( 2 ) is stabilized by two intermolecular hydrogen‐bond interactions and two O…π interactions. 相似文献
13.
Graham Smith Urs D. Wermuth 《Acta Crystallographica. Section C, Structural Chemistry》2013,69(5):534-537
The structures of two ammonium salts of 3‐carboxy‐4‐hydroxybenzenesulfonic acid (5‐sulfosalicylic acid, 5‐SSA) have been determined at 200 K. In the 1:1 hydrated salt, ammonium 3‐carboxy‐4‐hydroxybenzenesulfonate monohydrate, NH4+·C7H5O6S−·H2O, (I), the 5‐SSA− monoanions give two types of head‐to‐tail laterally linked cyclic hydrogen‐bonding associations, both with graph‐set R44(20). The first involves both carboxylic acid O—H...Owater and water O—H...Osulfonate hydrogen bonds at one end, and ammonium N—H...Osulfonate and N—H...Ocarboxy hydrogen bonds at the other. The second association is centrosymmetric, with end linkages through water O—H...Osulfonate hydrogen bonds. These conjoined units form stacks down c and are extended into a three‐dimensional framework structure through N—H...O and water O—H...O hydrogen bonds to sulfonate O‐atom acceptors. Anhydrous triammonium 3‐carboxy‐4‐hydroxybenzenesulfonate 3‐carboxylato‐4‐hydroxybenzenesulfonate, 3NH4+·C7H4O6S2−·C7H5O6S−, (II), is unusual, having both dianionic 5‐SSA2− and monoanionic 5‐SSA− species. These are linked by a carboxylic acid O—H...O hydrogen bond and, together with the three ammonium cations (two on general sites and the third comprising two independent half‐cations lying on crystallographic twofold rotation axes), give a pseudo‐centrosymmetric asymmetric unit. Cation–anion hydrogen bonding within this layered unit involves a cyclic R33(8) association which, together with extensive peripheral N—H...O hydrogen bonding involving both sulfonate and carboxy/carboxylate acceptors, gives a three‐dimensional framework structure. This work further demonstrates the utility of the 5‐SSA− monoanion for the generation of stable hydrogen‐bonded crystalline materials, and provides the structure of a dianionic 5‐SSA2− species of which there are only a few examples in the crystallographic literature. 相似文献
14.
Dr. Deepa Krishnan Dr. Sumod A. Pullarkat Meiyi Wu Dr. Yongxin Li Prof. Pak‐Hing Leung 《Chemistry (Weinheim an der Bergstrasse, Germany)》2013,19(17):5468-5475
Palladium and platinum complexes containing a sulfur‐functionalised N‐heterocyclic carbene (S‐NHC) chelate ligand have been synthesised. The absolute conformations of these novel organometallic S‐NHC chelates were determined by X‐ray structural analyses and solution‐phase 2D 1H–1H ROESY NMR spectroscopy. The structural studies revealed that the phenyl substituents on the stereogenic carbon atoms invariably take up the axial positions on the Pd‐C‐S coordination plane to afford a skewed five‐membered ring structure. All of the chiral complexes are structurally rigid and stereochemically locked in a chiral ring conformation that is either (Rs,S,R)‐λ or (Ss,R,R)‐δ in both the solid state and solution. 相似文献
15.
《Acta Crystallographica. Section C, Structural Chemistry》2018,74(3):400-405
The search for new tuberculostatics is an important issue due to the increasing resistance of Mycobacterium tuberculosis to existing agents and the resulting spread of the pathogen. Heteroaryldithiocarbazic acid derivatives have shown potential tuberculostatic activity and investigations of the structural aspects of these compounds are thus of interest. Three new examples have been synthesized. The structure of methyl 2‐[amino(pyridin‐3‐yl)methylidene]hydrazinecarbodithioate, C8H10N4S2, at 293 K has monoclinic (P21/n) symmetry. It is of interest with respect to antibacterial properties. The structure displays N—H…N and N—H…S hydrogen bonding. The structure of N′‐(pyrrolidine‐1‐carbonothioyl)picolinohydrazonamide, C11H15N5S, at 100 K has monoclinic (P21/n) symmetry and is also of interest with respect to antibacterial properties. The structure displays N—H…S hydrogen bonding. The structure of (Z)‐methyl 2‐[amino(pyridin‐2‐yl)methylidene]‐1‐methylhydrazinecarbodithioate, C9H13N4S2, has triclinic (P) symmetry. The structure displays N—H…S hydrogen bonding. 相似文献
16.
It is well known that the molecular excited state dynamical process plays important roles in designing and developing novel applications. In this work, based on density functional theory and time‐dependent density functional theory methods, we theoretically explored a novel 3‐hydroxythioflavone (3HTF). Through calculating the electrostatic potential surface of the 3HTF structure, we confirm the formation of intramolecular hydrogen bonding O2‐H3···O4. Our theoretically obtained dominating bond lengths and bond angles involved in hydrogen bonds demonstrate that the intramolecular hydrogen bonds should be strengthened in the S1 state. Coupling with the simulated infrared vibrational spectra, we further verify the enhanced hydrogen bonding O2‐H3···O4 in the S1 state. Upon photoexcitation, we found that the charge transfer characteristics around hydrogen bonding moieties play important roles in facilitating the excited state intramolecular proton transfer (ESIPT) process. Via constructing potential energy curves in both S0 and S1 states, we confirm the almost nonbarrier ESIPT reaction should be an ultrafast process that further explains the previous experimental phenomenon. At last, we search the S1‐state transition state (TS) structure along with ESIPT path, based on which we simulate the intrinsic reaction coordinate path that further confirms the ESIPT mechanism. We hope that our theoretical work could guide novel applications based on the 3HTF system in future. 相似文献
17.
Kyung‐Lae Park Byoung‐Gi Moon Sang‐Hun Jung Jin‐Gyu Kim Il‐Hwan Suh 《Acta Crystallographica. Section C, Structural Chemistry》2000,56(10):1247-1250
The title compound, (S)‐(+)‐4‐[5‐(2‐oxo‐4,5‐dihydroimidazol‐1‐ylsulfonyl)indolin‐1‐ylcarbonyl]anilinium chloride (S)‐(+)‐1‐[1‐(4‐aminobenzoyl)indoline‐5‐sulfonyl]‐4‐phenyl‐4,5‐dihydroimidazol‐2‐one, C24H23N4O4S+·Cl?·C24H22N4O4S, crystallizes in space group C2 from a CH3OH/CH2Cl2 solution. In the crystal structure, there are two different conformers with their terminal C6 aromatic rings mutually oriented at angles of 67.69 (14) and 61.16 (15)°. The distances of the terminal N atoms (of the two conformers) from the chloride ion are 3.110 (4) and 3.502 (4) Å. There are eight distinct hydrogen bonds, i.e. four N—H?Cl, three N—H?O and one N—H?N, with one N—H group involved in a bifurcated hydrogen bond with two acceptors sharing the H atom. C—H?O contacts assist in the overall hydrogen‐bonding process. 相似文献
18.
Gheorghe Borodi Alexandru Turza Oana Onija Attila Bende 《Acta Crystallographica. Section C, Structural Chemistry》2019,75(2):107-119
Novel cocrystals of promethazine hydrochloride [PTZ‐Cl; systematic name: N,N‐dimethyl‐1‐(10H‐phenothiazin‐10‐yl)propan‐2‐aminium chloride] with succinic acid (PTZ‐Cl‐succinic, C17H21N2S+·Cl?·0.5C4H6O4), fumaric acid (PTZ‐Cl‐fumaric, C17H21N2S+·Cl?·0.5C4H4O4) and adipic acid (PTZ‐Cl‐adipic, C17H21N2S+·Cl?·0.5C6H10O4) were prepared by solvent drop grinding and slow evaporation from acetonitrile solution, along with two oxalic acid cocrystals which were prepared in tetrahydrofuran (the oxalic acid hemisolvate, PTZ‐Cl‐oxalic, C17H21N2S+·Cl?·0.5C2H2O4) and nitromethane (the hydrogen oxalate salt, PTZ‐oxalic, C17H21N2S+·C2HO4?). The crystal structures obtained by crystallization from tetrahydrofuran and acetonitrile include the Cl? ion in the lattice structures, while the Cl? ion is missing from the crystal structure obtained by crystallization from nitromethane (PTZ‐oxalic). In order to explain the formation of the two types of supramolecular configurations with oxalic acid, the intermolecular interaction energies were calculated in the presence of the two solvents and the equilibrium configurations were determined using density functional theory (DFT). The cocrystals were studied by X‐ray diffraction, IR spectroscopy and differential scanning calorimetry. Additionally, a stability test under special conditions and water solubility were also investigated. PTZ‐Cl‐succinic, PTZ‐Cl‐fumaric and PTZ‐Cl‐adipic crystallized having similar lattice parameter values, and showed a 2:1 PTZ‐Cl to dicarboxylic acid stoichiometry. PTZ‐Cl‐oxalic crystallized in a 2:1 stoichiometric ratio, while the structure lacking the Cl atom belongs has a 1:1 stoichiometry. All the obtained crystals exhibit hydrogen bonds of the type PTZ…Cl…(dicarboxylic acid)…Cl…PTZ, except for PTZ‐oxalic, which forms bifurcated bonds between the hydrogen oxalate and promethazinium ions, along with an infinite hydrogen‐bonded chain between the hydrogen oxalate anions. 相似文献
19.
Two inclusion compounds of dithiobiurea and tetrapropylammonium and tetrabutylammonium are characterized and reported, namely tetrapropylammonium carbamothioyl(carbamothioylamino)azanide, C12H28N+·C2H5N4S2−, (1), and tetrabutylammonium carbamothioyl(carbamothioylamino)azanide, C16H36N+·C2H5N4S2−, (2). The results show that in (1), the dithiobiurea anion forms a dimer via N—H...N hydrogen bonds and the dimers are connected into wide hydrogen‐bonded ribbons. The guest tetrapropylammonium cation changes its character to become the host molecule, generating pseudo‐channels containing the aforementioned ribbons by C—H...S contacts, yielding the three‐dimensional network structure. In comparison, in (2), the dithiobiurea anions are linked via N—H...S interactions, producing one‐dimensional chains which pack to generate two‐dimensional hydrogen‐bonded layers. These layers accommodate the guest tetrabutylammonium cations, resulting in a sandwich‐like layer structure with host–guest C—H...S contacts. 相似文献
20.
Hui‐Ting Wang Xiao‐Li Wang 《Acta Crystallographica. Section C, Structural Chemistry》2015,71(4):318-321
A new cadmium–thiocyanate complex, poly[4‐(dimethylamino)pyridin‐1‐ium [di‐μ‐thiocyanato‐κ2N:S;κ2S:N‐thiocyanato‐κN‐cadmium(II)]], {(C7H11N2)[Cd(NCS)3]}n, was synthesized by the reaction of cadmium thiocyanate and 4‐(dimethylamino)pyridine hydrochloride in aqueous solution. In the crystal structure, each CdII ion is square‐pyramidally coordinated by three N and two S atoms from five different thiocyanate ligands, four of which are bridging. The thiocyanate ligands play different roles in the build up of the structure; one role results in the formation of [Cd2(NCS)2] building blocks, while the other links the building blocks and cations via N—H...S hydrogen bonds. The N—H...S hydrogen bonds and weak π–π stacking interactions are involved in the formation of both a two‐dimensional network structure and the supramolecular network. 相似文献