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1.
Choudhury M. Zakaria George Ferguson Alan J. Lough Christopher Glidewell 《Acta Crystallographica. Section C, Structural Chemistry》2002,58(4):o204-o208
The adduct 1,6‐diaminohexane–1,1,1‐tris(4‐hydroxyphenyl)ethane (1/2) is a salt {hexane‐1,6‐diyldiammonium–4‐[1,1‐bis(4‐hydroxyphenyl)ethyl]phenolate (1/2)}, C6H18N22+·2C20H17O3?, in which the cation lies across a centre of inversion in space group P. The anions are linked by two short O—H?O hydrogen bonds [H?O 1.74 and 1.76 Å, O?O 2.5702 (12) and 2.5855 (12) Å, and O—H?O 168 and 169°] into a chain containing two types of R(24) ring. Each cation is linked to four different anion chains by three N—H?O hydrogen bonds [H?O 1.76–2.06 Å, N?O 2.6749 (14)–2.9159 (14) Å and N—H?O 156–172°]. In the adduct 2,2′‐bipyridyl–1,1,1‐tris(4‐hydroxyphenyl)ethane (1/2), C10H8N2·2C20H18O3, the neutral diamine lies across a centre of inversion in space group P21/n. The tris(phenol) molecules are linked by two O—H?O hydrogen bonds [H?O both 1.90 Å, O?O 2.7303 (14) and 2.7415 (15) Å, and O—H?O 173 and 176°] into sheets built from R(38) rings. Pairs of tris(phenol) sheets are linked via the diamine by means of a single O—H?N hydrogen bond [H?N 1.97 Å, O?N 2.7833 (16) Å and O—H?N 163°]. 相似文献
2.
Zi‐Liang Wang Lin‐heng Wei Ming‐Xue Li 《Acta Crystallographica. Section C, Structural Chemistry》2010,66(12):m387-m390
In the title salt, (C6H8N4)[Mn(C14H8O4)2(C6H6N4)2]·6H2O, the MnII atom lies on an inversion centre and is coordinated by four N atoms from two 2,2′‐biimidazole (biim) ligands and two O atoms from two biphenyl‐2,4′‐dicarboxylate (bpdc) anions to give a slightly distorted octahedral coordination, while the cation lies about another inversion centre. Adjacent [Mn(bpdc)2(biim)2]2− anions are linked via two pairs of N—H...O hydrogen bonds, leading to an infinite chain along the [100] direction. The protonated [H2biim]2+ moiety acts as a charge‐compensating cation and space‐filling structural subunit. It bridges two [Mn(bpdc)2(biim)2]2− anions through two pairs of N—H...O hydrogen bonds, constructing two R22(9) rings, leading to a zigzag chain in the [2] direction, which gives rise to a ruffled set of [H2biim]2+[Mn(bpdc)2(biim)2]2− moieties in the [01] plane. The water molecules give rise to a chain structure in which O—H...O hydrogen bonds generate a chain of alternating four‐ and six‐membered water–oxygen R42(8) and R66(12) rings, each lying about independent inversion centres giving rise to a chain along the [100] direction. Within the water chain, the (H2O)6 water rings are hydrogen bonded to two O atoms from two [Mn(bpdc)2(biim)2]2− anions, giving rise to a three‐dimensional framework. 相似文献
3.
Diana Becerra Braulio Insuasty Justo Cobo Christopher Glidewell 《Acta Crystallographica. Section C, Structural Chemistry》2010,66(2):o79-o86
The molecules of racemic 3‐benzoylmethyl‐3‐hydroxyindolin‐2‐one, C16H13NO3, (I), are linked by a combination of N—H...O and O—H...O hydrogen bonds into a chain of centrosymmetric edge‐fused R22(10) and R44(12) rings. Five monosubstituted analogues of (I), namely racemic 3‐hydroxy‐3‐[(4‐methylbenzoyl)methyl]indolin‐2‐one, C17H15NO3, (II), racemic 3‐[(4‐fluorobenzoyl)methyl]‐3‐hydroxyindolin‐2‐one, C16H12FNO3, (III), racemic 3‐[(4‐chlorobenzoyl)methyl]‐3‐hydroxyindolin‐2‐one, C16H12ClNO3, (IV), racemic 3‐[(4‐bromobenzoyl)methyl]‐3‐hydroxyindolin‐2‐one, C16H12BrNO3, (V), and racemic 3‐hydroxy‐3‐[(4‐nitrobenzoyl)methyl]indolin‐2‐one, C16H12N2O5, (VI), are isomorphous in space group P. In each of compounds (II)–(VI), a combination of N—H...O and O—H...O hydrogen bonds generates a chain of centrosymmetric edge‐fused R22(8) and R22(10) rings, and these chains are linked into sheets by an aromatic π–π stacking interaction. No two of the structures of (II)–(VI) exhibit the same combination of weak hydrogen bonds of C—H...O and C—H...π(arene) types. The molecules of racemic 3‐hydroxy‐3‐(2‐thienylcarbonylmethyl)indolin‐2‐one, C14H11NO3S, (VII), form hydrogen‐bonded chains very similar to those in (II)–(VI), but here the sheet formation depends upon a weak π–π stacking interaction between thienyl rings. Comparisons are drawn between the crystal structures of compounds (I)–(VII) and those of some recently reported analogues having no aromatic group in the side chain. 相似文献
4.
Jorge Trilleras John N. Low Justo Cobo Antonio Marchal Christopher Glidewell 《Acta Crystallographica. Section C, Structural Chemistry》2008,64(3):o145-o148
The pyrimidine rings in ethyl (E)‐3‐[2‐amino‐4,6‐bis(dimethylamino)pyrimidin‐5‐yl]‐2‐cyanoacrylate, C14H20N6O2, (I), and 2‐[(2‐amino‐4,6‐di‐1‐piperidylpyrimidin‐5‐yl)methylene]malononitrile, C18H23N7, (II), which crystallizes with Z′ = 2 in the space group, are both nonplanar with boat conformations. The molecules of (I) are linked by a combination of N—H...N and N—H...O hydrogen bonds into chains of edge‐fused R22(8) and R44(20) rings, while the two independent molecules in (II) are linked by four N—H...N hydrogen bonds into chains of edge‐fused R22(8) and R22(20) rings. This study illustrates both the readiness with which highly‐substituted pyrimidine rings can be distorted from planarity and the significant differences between the supramolecular aggregation in two rather similar compounds. 相似文献
5.
Maria E. Sulbaran Gerzon E. Delgado Asilo J. Mora Ali Bahsas Hector Novoa de Armas Norbert Blaton 《Acta Crystallographica. Section C, Structural Chemistry》2007,63(9):o543-o545
In the title compound, C6H8N2O2S, also known as N‐acetyl‐2‐thiohydantoin–alanine, the molecules are joined by N—H...O hydrogen bonds, forming centrosymmetric R22(8) dimers; these dimers are linked by C—H...O interactions to form R22(10) rings, thus forming C22(10) chains that run along the [101] direction. 相似文献
6.
Sharmila Basu Soumen Ghosh Somnath Ghosh Madeleine Helliwell Alok K. Mukherjee 《Acta Crystallographica. Section C, Structural Chemistry》2008,64(11):o595-o598
The title compound, C25H35N3O2, is a novel urea derivative. Pairs of intermolecular N—H...O hydrogen bonds join the molecules into centrosymmetric R22(12) and R22(18) dimeric rings, which are alternately linked into one‐dimensional polymeric chains along the [010] direction. The parallel chains are connected via C—H...O hydrogen bonds to generate a two‐dimensional framework structure parallel to the (001) plane. The title compound was also modelled by solid‐state density functional theory (DFT) calculations. A comparison of the molecular conformation and hydrogen‐bond geometry obtained from the X‐ray structure analysis and the theoretical study clearly indicates that the DFT calculation agrees closely with the X‐ray structure. 相似文献
7.
Antonio Quesada Antonio Marchal John N. Low Christopher Glidewell 《Acta Crystallographica. Section C, Structural Chemistry》2003,59(3):o102-o104
In the title compound, C14H23N6O2+·HSO4−·H2O, the pyrimidinium ring of the cation adopts a twist‐boat conformation, induced by steric clashes between adjacent ring substituents; the anions and the water molecules are linked by three O—H⃛O hydrogen bonds [H⃛O = 1.70–1.78 Å, O⃛O = 2.548 (2)–2.761 (2) Å and O—H⃛O = 161–168°] into chains of edge‐fused R(12) rings, which are linked into sheets by the cations, via three N—H⃛O hydrogen bonds [H⃛O = 1.96–2.17 Å, N⃛O = 2.820 (2)–2.935 (2) Å and N—H⃛O = 145–173°]. 相似文献
8.
Laurette Schmitt Gaël Labat Helen Stoeckli‐Evans 《Acta Crystallographica. Section C, Structural Chemistry》2010,66(11):m343-m347
The reaction of 2,2′:6′,2′′‐terpyridine (terpy) with CuCl2 in the presence of sodium sulfite led to the synthesis of the ionic complex aquachlorido(2,2′:6′,2′′‐terpyridyl‐κ3N,N′,N′′)copper(II) chlorido(dithionato‐κO)(2,2′:6′,2′′‐terpyridyl‐κ3N,N′,N′′)cuprate(II) dihydrate, [CuCl(C15H11N3)(H2O)][CuCl(S2O6)(C15H11N3)]·2H2O, (I), and the in situ synthesis of the S2O62− dianion. Compound (I) is composed of a [CuCl(terpy)(H2O)]+ cation, a [Cu(S2O6)(terpy)]− anion and two solvent water molecules. Thermogravimetric analysis indicated the loss of two water molecules at ca 363 K, and at 433 K the weight loss indicated a total loss of 2.5 water molecules. The crystal structure analysis of the resulting pale‐green dried crystals, μ‐dithionato‐κ2O:O′‐bis[chlorido(2,2′:6′,2′′‐terpyridyl‐κ3N,N′,N′′)copper(II)] monohydrate, [Cu2Cl2(S2O6)(C15H11N3)2]·H2O, (II), revealed a net loss of 1.5 water molecules and the formation of a binuclear complex with two [CuCl(terpy)]+ cations bridged by a dithionate dianion. The crystal‐to‐crystal transformation involved an effective reduction in the unit‐cell volume of ca 7.6%. In (I), the ions are linked by O—H...O hydrogen bonds involving the coordinated and solvent water molecules and O atoms of the dithionate unit, to form ribbon‐like polymer chains propagating in [100]. These chains are linked by Cu...Cl interactions [3.2626 (7) Å in the cation and 3.3492 (7) Å in the anion] centred about inversion centres, to form two‐dimensional networks lying in and parallel to (01). In (II), symmetry‐related molecules are linked by O—H...O hydrogen bonds involving the partially occupied disordered water molecule and an O atom of the bridging thiosulfite anion, to form ribbon‐like polymer chains propagating in [100]. These chains are also linked by Cu...Cl interactions [3.3765 (12) Å] centred about inversion centres to form similar two‐dimensional networks to (I) lying in and parallel to (02), crosslinked into three dimensions by C—H...O=S and C—H...O(water) interactions. 相似文献
9.
Julio Gutierrez Rodney Eisenberg Gabrielle Herrensmith Thomas Tobin Tonglei Li Sihui Long 《Acta Crystallographica. Section C, Structural Chemistry》2010,66(12):o593-o595
Details of the structures of two conformational polymorphs of the title compound, C12H17N2OS+·Cl−, are reported. In form (I) (space group P), the two N—H groups of the cation are in a trans conformation, while in form (II) (space group P21/c), they are in a cis arrangement. This results in different packing and hydrogen‐bond arrangements in the two forms, both of which have extended chains lying along the a direction. In form (I), these chains are composed of centrosymmetric R42(18) (N—H...Cl and O—H...Cl) hydrogen‐bonded rings and R22(18) (N—H...O) hydrogen‐bonded rings. In form (II), the chains are formed by centrosymmetric R42(18) (N—H...Cl and O—H...Cl) hydrogen‐bonded rings and by R42(12) (N—H...Cl) hydrogen‐bonded rings. 相似文献
10.
Dorcas M. M. Farrell George Ferguson Alan J. Lough Christopher Glidewell 《Acta Crystallographica. Section C, Structural Chemistry》2001,57(8):952-954
In the title compound, C6H16N22+·2C2H4O5P?, the cations lie across centres of inversion; in the anions, two of the H‐atom sites have 0.50 occupancy. The anions are linked by short O—H?O hydrogen bonds [O?O 2.465 (3)–2.612 (3) Å and O—H?O 165–171°] into sheets of alternating R(12) and R(28) rings, both of which are centrosymmetric; the cations lie at the centres of the larger rings linked to the anion sheet by N—H?O hydrogen bonds [N?O 2.642 (2) Å and N—H?O 176°]. 相似文献
11.
Vijayakumar N. Sonar M. Venkatraj Sean Parkin Peter A. Crooks 《Acta Crystallographica. Section C, Structural Chemistry》2007,63(8):o493-o495
The asymmetric unit of the racemic form of the title compound, C12H15NOS, contains four crystallographically independent molecules. The olefinic bond connecting the 2‐thienyl and 1‐azabicyclo[2.2.2]octan‐3‐ol moieties has Z geometry. Strong hydrogen bonding occurs in a directed co‐operative O—H...O—H...O—H...O—H R44(8) pattern that influences the conformation of the molecules. Co‐operative C—H...π interactions between thienyl rings are also present. The average dihedral angle between adjacent thienyl rings is 87.09 (4)°. 相似文献
12.
James L. Wardell John N. Low Christopher Glidewell 《Acta Crystallographica. Section C, Structural Chemistry》2000,56(7):862-864
In the title compound, C20H16Cl2O4S2, the molecules lie across centres of inversion. A single type of intermolecular C—H?O hydrogen bond, with a C?O distance of 3.254 (3) Å and a C—H?O angle of 132°, links the molecules into ladders whose uprights form C(6) chains and whose rungs enclose centrosymmetric R(22) rings. 相似文献
13.
Koji Kubono Kunihiko Yokoi 《Acta Crystallographica. Section C, Structural Chemistry》2007,63(9):o535-o537
The title compound, C18H18Cl4N2O2, crystallizes as monoclinic and orthorhombic polymorphs from CHCl3–CH3OH solution. In both polymorphic forms, the molecule lies on a crystallographic centre of inversion (at the piperazine ring centroid) and exhibits an intramolecular O—H...N hydrogen bond. In the monoclinic polymorph (space group P21/c), the molecules are linked by intermolecular C—H...Cl hydrogen bonds into a ribbon sheet built from R88(34) rings. In the orthorhombic polymorph (space group Pbcn), the molecules are linked by intermolecular C—H...O hydrogen bonds into a ribbon sheet of R66(34) rings. The sheets in the orthorhombic polymorph are crosslinked into a three‐dimensional framework by π–π stacking interactions. 相似文献
14.
Onur ahin Orhan Büyükgüngr Dursun Ali Kse Hacali Necefoglu 《Acta Crystallographica. Section C, Structural Chemistry》2007,63(11):m510-m512
The title compound, [Cu(C7H5O3)2(C6H6N2O)2(H2O)2], is a two‐dimensional hydrogen‐bonded supramolecular complex. The CuII ion resides on a centre of symmetry and is in an octahedral coordination environment comprising two pyridine N atoms, two carboxylate O atoms and two O atoms from water molecules. Intermolecular N—H...O and O—H...O hydrogen bonds produce R22(4), R22(8) and R22(15) rings which lead to one‐dimensional polymeric chains. An extensive two‐dimensional network of N—H...O and O—H...O hydrogen bonds and C—H...π interactions are responsible for crystal stabilization. 相似文献
15.
G. Y. S. K. Swamy K. Ravikumar B. Sridhar I. Mahender K. V. N. S. Srinivas 《Acta Crystallographica. Section C, Structural Chemistry》2006,62(8):o495-o497
The title compound [systematic name: 5‐hydroxy‐2‐(3‐hydroxy‐4,5‐dimethoxyphenyl)‐3,6,7‐trimethoxy‐4H‐chromen‐4‐one], C20H20O9, was isolated from the seeds of Cleom viscosa Linn. Two independent molecules (A and B) are present in the asymmetric unit with almost similar conformations. The dihedral angles between the fused chromene ring system and the benzene ring bonded to it in molecules A and B are 4.2 (1) and 12.7 (1)°, respectively. The hydroxy O atoms are involved in intramolecular hydrogen bonding. The molecules are linked by C—H⋯O and O—H⋯O interactions into chains of edge‐fused R33(22) rings. Aromatic π–π and weak C—H⋯π(arene) interactions are also observed. 相似文献
16.
Onur ahin Dursun Ali Kse Elif Fureyya Ozturkkan Hacali Necefoglu Orhan Büyükgüngr 《Acta Crystallographica. Section C, Structural Chemistry》2007,63(6):m243-m245
The title compound, [Co(C7H4FO2)2(C6H6N2O)2(H2O)2], is a three‐dimensional hydrogen‐bonded supramolecular complex. The CoII ion resides on a centre of symmetry and is in an octahedral coordination environment comprising two pyridyl N atoms, two carboxylate O atoms and two O atoms from water molecules. Intermolecular N—H...O and O—H...O hydrogen bonds produce R32(6), R22(12) and R22(16) rings, which lead to two‐dimensional chains. An extensive three‐dimensional network of C—H...F, N—H...O and O—H...O hydrogen bonds and π–π interactions are responsible for crystal stabilization. 相似文献
17.
N. N. Laxmi Madhavi Gautam R. Desiraju Clair Bilton Judith A. K. Howard Frank H. Allen 《Acta Crystallographica. Section C, Structural Chemistry》2000,56(11):1359-1360
Molecules of the title compound, C16H14O, are chiral and crystallize in space group P with Z′ = 2, and with one R and one S molecule in the asymmetric unit. The conformations of the phenyl rings in the two independent molecules differ slightly. Supramolecular organization in the crystal is via tetrameric O—H?H(O) hydrogen‐bonded synthons formed separately by each conformer. These tetrameric synthons stack along the c axis via C[triple‐bond]C—H?O(H) hydrogen bonds. The only link between the conformer stacks is provided by weaker Cmethylene—H and Cphenyl—H interactions with πarene density. 相似文献
18.
Shaaban K. Mohamed Sabry H. H. Younes Eman M. M. Abdel‐Raheem Joel T. Mague Mehmet Akkurt Christopher Glidewell 《Acta Crystallographica. Section C, Structural Chemistry》2015,71(11):959-964
The wide diversity of applications of thiosemicarbazones and bis(thiosemicarbazones) has seen them used as anticancer and antitubercular agents, and as ligands in metal complexes designed to act as site‐specific radiopharmaceuticals. Molecules of 1,1′‐({[(ethane‐1,2‐diyl)dioxy](1,2‐phenylene)}bis(methanylylidene))bis(thiosemicarbazide) {alternative name: 2,2′‐[ethane‐1,2‐diylbis(oxy)]dibenzaldehyde bis(thiosemicarbazide)}, C18H20N6O2S2, (I), lie across twofold rotation axes in the space group C2/c, with an O—C—C—O torsion angle of −59.62 (13)° and a trans‐planar arrangement of the thiosemicarbazide fragments relative to the adjacent aryl rings. The molecules of (I) are linked by N—H...S hydrogen bonds to form sheets containing R24(38) rings and two types of R22(8) ring. In the N,N‐dimethylformamide disolvate, C18H20N6O2S2·2C3H7NO, (II), the independent molecular components all lie in general positions, but one of the solvent molecules is disordered over two sets of atomic sites having occupancies of 0.839 (3) and 0.161 (3). The O—C—C—O torsion angle in the ArOCH2CH2OAr component is −75.91 (14)° and the independent thiosemicarbazide fragments both adopt a cis‐planar arrangement relative to the adjacent aryl rings. The ArOCH2CH2OAr components in (II) are linked by N—H...S hydrogen bonds to form deeply puckered sheets containing R22(8), R24(8) and two types of R22(38) rings, and which contain cavities which accommodate all of the solvent molecules in the interior of the sheets. Comparisons are made with some related compounds. 相似文献
19.
Edison Castro Henry Insuasty Braulio Insuasty Justo Cobo Christopher Glidewell 《Acta Crystallographica. Section C, Structural Chemistry》2014,70(11):1064-1068
The title compound, C18H18N4OS2, was prepared by reaction of S,S‐diethyl 2‐thenoylimidodithiocarbonate with 5‐amino‐3‐(4‐methylphenyl)‐1H‐pyrazole using microwave irradiation under solvent‐free conditions. In the molecule, the thiophene unit is disordered over two sets of atomic sites, with occupancies of 0.814 (4) and 0.186 (4), and the bonded distances provide evidence for polarization in the acylthiourea fragment and for aromatic type delocalization in the pyrazole ring. An intramolecular N—H...O hydrogen bond is present, forming an S(6) motif, and molecules are linked by N—H...O and N—H...N hydrogen bonds to form a ribbon in which centrosymmetric R22(4) rings, built from N—H...O hydrogen bonds and flanked by inversion‐related pairs of S(6) rings, alternate with centrosymmetric R22(6) rings built from N—H...N hydrogen bonds. 相似文献
20.
Jorge Trilleras Jairo Quiroga Justo Cobo Christopher Glidewell 《Acta Crystallographica. Section C, Structural Chemistry》2009,65(1):o11-o14
2‐Amino‐4‐chloro‐5‐formyl‐6‐[methyl(2‐methylphenyl)amino]pyrimidine, C13H13ClN4O, (I), and 2‐amino‐4‐chloro‐5‐formyl‐6‐[(2‐methoxyphenyl)methylamino]pyrimidine, C13H13ClN4O2, (II), are isostructural and essentially isomorphous. Although the pyrimidine rings in each compound are planar, the ring‐substituent atoms show significant displacements from this plane, and the bond distances provide evidence for polarization of the electronic structures. In each compound, a combination of N—H...N and N—H...O hydrogen bonds links the molecules into sheets built from centrosymmetric R22(8) and R66(32) rings. The significance of this study lies in its observation of the isostructural nature of (I) and (II), and in the comparison of their crystal and molecular structures with those of analogous compounds. 相似文献