共查询到20条相似文献,搜索用时 62 毫秒
1.
Ricaurte Rodríguez Justo Cobo Manuel Nogueras John N. Low Christopher Glidewell 《Acta Crystallographica. Section C, Structural Chemistry》2007,63(9):o507-o509
In the title compound, C10H19NO6, both rings adopt almost perfect chair conformations and their mutual orientation is influenced by an intramolecular O—H...N hydrogen bond. The molecules are linked by three independent O—H...O hydrogen bonds into sheets containing equal numbers of R22(10) and R44(24) rings. 相似文献
2.
Silvia Russi Helena Pardo Horacio Heinzen Eduardo Dias Patrick Moyna Raúl A. Mariezcurrena Leopoldo Suescun Alvaro W. Mombrú 《Acta Crystallographica. Section C, Structural Chemistry》2000,56(6):672-673
The structure of the adduct of eucarvone with nitrosobenzene, C16H19NO2, is reported. The [3.2.2] bicyclic system corresponds to two seven‐membered rings in boat and distorted chair conformations and a six‐membered ring that adopts a distorted boat conformation. No conjugation is observed between the phenyl group and the N—O system. The packing is directed mainly by a C?O hydrogen bond, C—H?O‐(1 ? x, ?y, z) and by intermolecular C—H?π interactions. 相似文献
3.
Lakshminarasimhan Damodharan Vasantha Pattabhi Manoranjan Behera Sambasivarao Kotha 《Acta Crystallographica. Section C, Structural Chemistry》2003,59(4):o216-o218
The title compounds, C19H19I2NO3 and C19H19Br2NO3, are derivatives of α‐aminoisobutyric acid with halogen substituents at the para and meta positions, respectively. The ethoxycarbonyl and formamide side chains attached to the Cα atom of the molecule adopt extended and folded conformations, respectively. The crystal structures are stabilized by N—H⃛O, C—H⃛O, C—Br⃛O and C—I⃛O interactions. 相似文献
4.
Ren-Wang Jiang Shuang-Cheng Ma Paul P. H. But Hui Dong Thomas C. W. Mak 《Acta Crystallographica. Section C, Structural Chemistry》2001,57(2):170-171
In the title compound, 3,20-dihydroxycevan-6-one, C27H43NO3, all the six-membered rings have normal chair conformations except ring D, which exists in a twist-chair conformation. The five-membered ring C adopts an envelope conformation. An O—H⃛O hydrogen bond connects the molecules into spirals, which run along the b-axis direction. 相似文献
5.
Gerrit Gobius du Sart Gert O. R. Alberda van Ekenstein Auke Meetsma Gerrit Ten Brinke 《Acta Crystallographica. Section C, Structural Chemistry》2004,60(11):o824-o826
The title compound (D4PyMA), C22H19NO2, exhibits polymorphism after crystallization by slow evaporation from a binary mixture of chloroform and hexane. Long needle‐like crystals have an orthorhombic structure (space group Fdd2), with one molecule in the asymmetric unit, while small tablet‐like crystals exhibit a monoclinic crystal structure (space group P21/n), in which two independent but chemically identical molecules comprise the asymmetric unit. The bond lengths and angles are normal, while the torsion angles around the –C—O– bond linking the diphenyl(4‐pyridyl)methyl and methacrylate groups show the flexibility of the molecule by way of packing effects. The two polymorphs both contain weak C—H⋯π and C—H⋯O/N contacts but have different conformations. 相似文献
6.
Banafsheh Vahdani Alviri Mehrdad Pourayoubi Abdul Ajees Abdul Salam Marek Ne
as Arie van der Lee Akshara Chithran Krishnan Damodaran 《Acta Crystallographica. Section C, Structural Chemistry》2020,76(1):104-116
The crystal structures of diphenyl (cycloheptylamido)phosphate, C19H24NO3P or (C6H5O)2P(O)(NHC7H13), ( I ), and diphenyl (dibenzylamido)phosphate, C26H24NO3P or (C6H5O)2P(O)[N(CH2C6H5)2], ( II ), are reported. The NHC7H13 group in ( I ) provides two significant hydrogen‐donor sites in N—H…O and C—H…O hydrogen bonds, needed for a one‐dimensional hydrogen‐bond pattern along [100] in the crystal, while ( II ), with a (C6H5CH2)2N moiety, lacks these hydrogen bonds, but its three‐dimensional supramolecular structure is mediated by C—H…π interactions. The conformational behaviour of the phenyl rings in ( I ), ( II ) and analogous structures from the Cambridge Structural Database (CSD) were studied in terms of flexibility, volume of the other group attached to phosphorus and packing forces. From this study, synclinal (±sc), anticlinal (±ac) and antiperiplanar (±ap) conformations were found to occur. In the structure of ( II ), there is an intramolecular Cortho—H…O interaction that imposes a +sc conformation for the phenyl ring involved. For the structures from the CSD, the +sc and ±ap conformations appear to be mainly imposed by similar Cortho—H…O intramolecular interactions. The large contribution of the C…H/H…C contacts (32.3%) in the two‐dimensional fingerprint plots of ( II ) is a result of the C—H…π interactions. The differential scanning calorimetry (DSC) analyses exhibit peak temperatures (Tm) at 109 and 81 °C for ( I ) and ( II ), respectively, which agree with the strengths of the intermolecular contacts and the melting points. 相似文献
7.
Henry Insuasty Edison Castro Edison Snchez Justo Cobo Christopher Glidewell 《Acta Crystallographica. Section C, Structural Chemistry》2010,66(3):o141-o146
In O‐ethyl N‐benzoylthiocarbamate, C10H11NO2S, the molecules are linked into sheets by a combination of two‐centre N—H...O and C—H...S hydrogen bonds and a three‐centre C—H...(O,S) hydrogen bond. A combination of two‐centre N—H...O and C—H...O hydrogen bonds links the molecules of O‐ethyl N‐(4‐methylbenzoyl)thiocarbamate, C11H13NO2S, into chains of rings, which are linked into sheets by an aromatic π–π stacking interaction. In O,S‐diethyl N‐(4‐methylbenzoyl)imidothiocarbonate, C13H17NO2S, pairs of molecules are linked into centrosymmetric dimers by pairs of symmetry‐related C—H...π(arene) hydrogen bonds, while the molecules of O,S‐diethyl N‐(4‐chlorobenzoyl)imidothiocarbonate, C12H14ClNO2S, are linked by a single C—H...O hydrogen bond into simple chains, pairs of which are linked by an aromatic π–π stacking interaction to form a ladder‐type structure. 相似文献
8.
Manuela Ramos Silva Jose A. Paixo Ana Matos Beja Luiz Alte da Veiga 《Acta Crystallographica. Section C, Structural Chemistry》2001,57(7):838-840
The title compound, C3H7NO2·C3H8NO2+·NO3?, contains l ‐alanine–alaninium dimers bonded via the carboxyl groups by a strong asymmetric hydrogen bond with an O?O distance of 2.4547 (19) Å. The neutral alanine molecule exists as a zwitterion, where the carboxyl group is dissociated and the amino group is protonated. The alaninium cation has both groups in their acidic form. The alanine molecule and the alaninium cation differ only slightly in their conformation, having an N—Cα—C=O torsion angle close to ?25°. The dimers and the nitrate anion are joined through a three‐dimensional hydrogen‐bond network, in which the full hydrogen‐bonding capabilities of the amino groups of the two alanine moieties are realised. 相似文献
9.
Gideon Steyl Andreas Roodt 《Acta Crystallographica. Section C, Structural Chemistry》2004,60(7):m324-m326
The molecule of the title complex, [Rh(5‐NO2trop)(C18H15P)(CO)] (5‐NO2trop is 2‐hydroxy‐5‐nitrocyclohepta‐2,4,6‐trienone, C7H4NO4), has a distorted square‐planar geometry. Strong intramolecular and weak intermolecular hydrogen bonding is observed, with H⋯O distances of the order of 2.25 and 2.55 Å, respectively. The Rh—CO, Rh—O (trans to CO), Rh—O (trans to P) and Rh—P bond distances are 1.775 (7), 2.072 (4), 2.068 (4) and 2.2397 (17) Å, respectively, the O—Rh—O angle is 77.09 (16)° and the bidentate O—C—C—O torsion angle is 1.5 (7)°. 相似文献
10.
Anna Krawczuk Katarzyna Stadnicka 《Acta Crystallographica. Section C, Structural Chemistry》2007,63(10):m448-m450
The isomorphous title compounds, [Ni{(NH2)2CO}4(H2O)2](NO3)2 and [Co{(NH2)2CO}4(H2O)2](NO3)2, feature discrete centrosymmetric cations in octahedral coordinations, formed by four urea molecules linked via their O atoms to the central ion in equatorial positions and two water molecules in trans positions. The complexes are packed in a pseudo‐hexagonal manner separated by the nitrate counter‐ions. All H atoms are involved in moderate hydrogen bonds of four types: N—H...O=C, N—H...O—N, O—H...O—N and N—H...O—H. Graph‐set analysis was applied to distinguish the hydrogen‐bond patterns at unitary and higher level graph sets. 相似文献
11.
《Acta Crystallographica. Section C, Structural Chemistry》2017,73(10):833-844
The synthesis and evaluation of the pharmacological activities of molecules containing the sulfonamide moiety have attracted interest as these compounds are important pharmacophores. The crystal structures of three closely related N‐aryl‐2,5‐dimethoxybenzenesulfonamides, namely N‐(2,3‐dichlorophenyl)‐2,5‐dimethoxybenzenesulfonamide, C14H13Cl2NO4S, (I), N‐(2,4‐dichlorophenyl)‐2,5‐dimethoxybenzenesulfonamide, C14H13Cl2NO4S, (II), and N‐(2,4‐dimethylphenyl)‐2,5‐dimethoxybenzenesulfonamide, C16H19NO4S, (III), are described. The asymmetric unit of (I) consists of two symmetry‐independent molecules, while those of (II) and (III) contain one molecule each. The molecular conformations are stabilized by different intramolecular interactions, viz. C—H…O interactions in (I), N—H…Cl and C—H…O interactions in (II), and C—H…O interactions in (III). The crystals of the three compounds display different supramolecular architectures built by various weak intermolecular interactions of the types C—H…O, C—H…Cl, C—H…π(aryl), π(aryl)–π(aryl) and Cl…Cl. A detailed Hirshfeld surface analysis of these compounds has also been conducted in order to understand the relationship between the crystal structures. The d norm and shape‐index surfaces of (I)–(III) support the presence of various intermolecular interactions in the three structures. Analysis of the fingerprint plots reveals that the greatest contribution to the Hirshfeld surfaces is from H…H contacts, followed by H…O/O…H contacts. In addition, comparisons are made with the structures of some related compounds. Putative N—H…O hydrogen bonds are observed in 29 of the 30 reported structures, wherein the N—H…O hydrogen bonds form either C (4) chain motifs or R 22(8) rings. Further comparison reveals that the characteristics of the N—H…O hydrogen‐bond motifs, the presence of other interactions and the resultant supramolecular architecture is largely decided by the position of the substituents on the benzenesulfonyl ring, with the nature and position of the substituents on the aniline ring exerting little effect. On the other hand, the crystal structures of (I)–(III) display several weak interactions other than the common N—H…O hydrogen bonds, resulting in supramolecular architectures varying from one‐ to three‐dimensional depending on the nature and position of the substituents on the aniline ring. 相似文献
12.
Kritof Kranjc Marijan Ko
evar Franc Perdih 《Acta Crystallographica. Section C, Structural Chemistry》2011,67(6):o201-o205
Methyl 2‐benzamido‐4‐(3,4‐dimethoxyphenyl)‐5‐methylbenzoate, C24H23NO5, (Ia), and N‐{5‐benzoyl‐2‐[(Z)‐2‐methoxyethenyl]‐4‐methylphenyl}benzamide, C24H21NO3, (IIa), were formed via a Diels–Alder reaction of appropriately substituted 2H‐pyran‐2‐ones and methyl propiolate or (Z)‐1‐methoxybut‐1‐en‐3‐yne, respectively. Each of these cycloadditions might yield two different regioisomers, but just one was obtained in each case. In (Ia), an intramolecular N—H...O hydrogen bond closes a six‐membered ring. A chain is formed due to aromatic π–π interactions, and a three‐dimensional framework structure is formed by a combination of C—H...O and C—H...π(arene) hydrogen bonds. Compound (IIa) was formed not only regioselectively but also chemoselectively, with just the triple bond reacting and the double bond remaining unchanged. Compound (IIa) crystallizes as N—H...O hydrogen‐bonded dimers stabilized by aromatic π–π interactions. Dimers of (IIa) are connected into a chain by weak C—H...π(arene) interactions. 相似文献
13.
G. Vasuki V. Parthasarathi K. Ramamurthi D. P. Jindal S. Dubey 《Acta Crystallographica. Section C, Structural Chemistry》2001,57(9):1062-1063
The title compound, C25H31NO2·H2O, has the outer two six‐membered rings in chair conformations, while the central ring is in an 8β,9α‐half‐chair conformation. The five‐membered ring adopts a 13,14‐half‐chair conformation. The pyridylmethylene moiety has an E configuration with respect to the carbonyl group at position 17. The structure is stabilized by intermolecular O—H?N and O—H?O hydrogen bonds. 相似文献
14.
Gilles Olive Dianne D. Ellis Didier Siri Franois Le Moigne Martin Lutz Anthony L. Spek Paul Tordo Jean‐Pierre Reboul 《Acta Crystallographica. Section C, Structural Chemistry》2000,56(6):720-722
The title compound, C4H11NO6P2, reveals a two‐dimensional network of P—O—H?O=P and N—H?O=P hydrogen‐bond interactions, forming molecular slabs parallel with the (010) plane. One O—H?O interaction is distinct within these sets: whilst forming the shortest intermolecular hydrogen bond, it possesses a short P—O(H) bond of 1.5291 (10) Å. Weak C—H?O contacts link individual stacks to produce a three‐dimensional array. The compound is zwitterionic: one H atom from a P—O—H group has transferred to the pyrrolidine ring N atom. 相似文献
15.
Wojciech Nitek Agnieszka Kania Henryk Marona Anna M. Waszkielewicz Ewa esawska 《Acta Crystallographica. Section C, Structural Chemistry》2022,78(1):14-22
The aroxyalkylaminoalcohol derivatives are a group of compounds known for their pharmacological action. The crystal structures of four new xylenoxyaminoalcohol derivatives having anticonvulsant activity are reported, namely, 2-{[2-(2,6-dimethylphenoxy)ethyl]amino}-1-phenylethan-1-ol, C18H23NO2, 1 , the salt N-[2-(2,6-dimethylphenoxy)ethyl]-1-hydroxy-1-phenylethan-2-aminium 3-hydroxybenzoate, C18H24NO2+·C7H5O3?, 2 , and two polymorphs of the salt (R)-N-[2-(2,6-dimethylphenoxy)ethyl]-1-hydroxy-1-phenylethan-2-aminium chloride, C18H24NO2+·Cl?, 3 and 3p . Both polymorphs crystallize in the space group P21212 and each has two cations and two anions in the asymmetric unit (Z′ = 2). The molecules in the polymorphs show differences in their molecular conformations and intermolecular interactions. The crystal packing of neutral 1 is dominated by intermolecular O—H…N hydrogen bonds, resulting in the formation of one-dimensional chains. In the crystal structures of the salt forms ( 2 , 3 and 3p ), each protonated N atom is engaged in a charge-assisted hydrogen bond with the corresponding anion. The protonation of the N atom also influences the conformation of the molecular linker between the two aromatic rings and changes the orientation of the rings. The crystal packing of the salt forms is dominated by intermolecular O—H…O hydrogen bonds, resulting in the creation of chains and rings. Structural studies have been enriched by the calculation of Hirshfeld surfaces and the corresponding fingerprint plots. 相似文献
16.
Joanna Bojarska Waldemar Maniukiewicz Andrzej Fruziski Lesaw Siero Milan Remko 《Acta Crystallographica. Section C, Structural Chemistry》2015,71(3):199-203
The crystal structures of captopril {systematic name: (2S)‐1‐[(2S)‐2‐methyl‐3‐sulfanylpropanoyl]pyrrolidine‐2‐carboxylic acid}, C9H15NO3S, (1), and its dimer disulfide metabolite, 1,1′‐{disulfanediylbis[(2S)‐2‐methyl‐1‐oxopropane‐3,1‐diyl]}bis‐L‐proline, C18H28N2O6S2, (2), were determined by single‐crystal X‐ray diffraction analysis. Compound (1) crystallizes in the orthorhombic space group P212121, while compound (2) crystallizes in the monoclinic space group P21, both with one molecule per asymmetric unit. The molecular geometries of (1) and (2) are quite similar, but certain differences appear in the conformations of the five‐membered proline rings and the side chains containing the sulfhydryl group. The proline ring adopts an envelope conformation in (1), while in (2) it exists in envelope and slightly deformed half‐chair conformations. The conformation adopted by the side chain is extended in (1) and folded in (2). A minimum‐energy conformational search using Monte Carlo methods in the aqueous phase reveals that the optimized conformations of the title compounds differ from those determined crystallographically, which depend on their immediate environment. Intermolecular O—H...O and relatively weak C—H...O interactions seem to be effective in both structures and, together with S—H...O and C—H...S contacts, they create three‐dimensional networks. 相似文献
17.
Chenguang Li Paul D. Robinson Daniel J. Dyer 《Acta Crystallographica. Section C, Structural Chemistry》2006,62(10):o596-o598
The two components of the title heterodimer, C17H21NO2·C8H5NO2, are linked end‐to‐end via O—H⋯O(=C) and C—H⋯O(=C) hydrogen‐bond interactions. Additional lateral C—H⋯O interactions link the dimers in a side‐by‐side fashion to produce wide infinite molecular ribbons. Adjacent ribbons are interconnected viaπ–π stacking and C—H⋯π(arene) interactions. This structure represents the first evidence of robust hydrogen‐bond formation between the moieties of pyridin‐4(1H)‐one and benzoic acid. 相似文献
18.
Frank Seela Ping Ding Xiaohua Peng Henning Eickmeier Hans Reuter 《Acta Crystallographica. Section C, Structural Chemistry》2007,63(10):o600-o602
The title compound, 2,4‐diamino‐5‐bromo‐7‐(2‐deoxy‐2‐fluoro‐β‐d ‐arabinofuranosyl)‐7H‐pyrrolo[2,3‐d]pyrimidine, C11H13BrFN5O3, shows two conformations of the exocyclic C4′—C5′ bond, with the torsion angle γ (O5′—C5′—C4′—C3′) being 170.1 (3)° for conformer 1 (occupancy 0.69) and 60.7 (7)° for conformer 2 (occupancy 0.31). The N‐glycosylic bond exhibits an anti conformation, with χ = −114.8 (4)°. The sugar pucker is N‐type (C3′‐endo; 3T4), with P = 23.3 (4)° and τm = 36.5 (2)°. The compound forms a three‐dimensional network that is stabilized by several intermolecular hydrogen bonds (N—H...O, O—H...N and N—H...Br). 相似文献
19.
Tricia Naicker Thavendran Govender Hendrik G. Kruger Glenn E. M. Maguire 《Acta Crystallographica. Section C, Structural Chemistry》2011,67(3):o100-o103
In (1R,3S)‐6,7‐dimethoxy‐3‐(methoxydiphenylmethyl)‐1‐phenyl‐1,2,3,4‐tetrahydroisoquinoline, C31H31NO3, (I), and (1R,3S)‐2‐benzyl‐3‐[diphenyl(trimethylsiloxy)methyl]‐6,7‐dimethoxy‐1‐phenyl‐1,2,3,4‐tetrahydroisoquinoline, C40H43NO3Si, (II), the absolute configurations have been confirmed to be R and S at the isoquinoline 1‐ and 3‐positions, respectively, by NMR spectroscopy experiments. Both structures have monoclinic (P21) symmetry and the N‐containing six‐membered ring assumes a half‐chair conformation. The asymmetric unit of (I) contains one molecule, while (II) has two molecules within the asymmetric unit. These structures are of interest with respect to the conformation around the exocyclic C—C bond: (I) displays an ap (antiperiplanar) conformation, while (II) displays an sc‐exo (synclinal) conformation around this bond. These conformations are significant for stereocontrol when these compounds are used as catalysts. Various C—H...π and C—H...O bonds link the molecules together in the crystal structure of (I). In the crystal structure of (II), three intermolecular C—H...π hydrogen bonds help to establish the packing. 相似文献
20.
Wenhui Zhang Reagan J. Meredith Allen G. Oliver Ian Carmichael Anthony S. Serianni 《Acta Crystallographica. Section C, Structural Chemistry》2020,76(3):287-297
The crystal structure of methyl 2‐acetamido‐2‐deoxy‐β‐d ‐glycopyranosyl‐(1→4)‐β‐d ‐mannopyranoside monohydrate, C15H27NO11·H2O, was determined and its structural properties compared to those in a set of mono‐ and disaccharides bearing N‐acetyl side‐chains in βGlcNAc aldohexopyranosyl rings. Valence bond angles and torsion angles in these side chains are relatively uniform, but C—N (amide) and C—O (carbonyl) bond lengths depend on the state of hydrogen bonding to the carbonyl O atom and N—H hydrogen. Relative to N‐acetyl side chains devoid of hydrogen bonding, those in which the carbonyl O atom serves as a hydrogen‐bond acceptor display elongated C—O and shortened C—N bonds. This behavior is reproduced by density functional theory (DFT) calculations, indicating that the relative contributions of amide resonance forms to experimental C—N and C—O bond lengths depend on the solvation state, leading to expectations that activation barriers to amide cis–trans isomerization will depend on the polarity of the environment. DFT calculations also revealed useful predictive information on the dependencies of inter‐residue hydrogen bonding and some bond angles in or proximal to β‐(1→4) O‐glycosidic linkages on linkage torsion angles ? and ψ. Hypersurfaces correlating ? and ψ with the linkage C—O—C bond angle and total energy are sufficiently similar to render the former a proxy of the latter. 相似文献