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1.
Markos M. Papadakis Jorge A. Pavon Roger A. Lalancette Hugh W. Thompson 《Acta Crystallographica. Section C, Structural Chemistry》2003,59(3):o167-o170
The two δ‐keto carboxylic acids of the title, both C10H14O3, are epimeric at the site of carboxyl attachment. The endo (3α) epimer, (I), has its keto‐acid ring in a boat conformation, with the tilt of the carboxyl group creating conformational chirality. The molecules form hydrogen bonds by centrosymmetric pairing of carboxyl groups across the corners of the chosen cell [O⃛O = 2.671 (2) Å and O—H⃛O = 179 (2)°]. Two close intermolecular C—H⃛O contacts exist for the ketone. The exo (3β) epimer exists in the closed ring–chain tautomeric form as the lactol, 8‐hydroxy‐9‐oxatricyclo[5.3.1.03,8]undecan‐10‐one, (II). The molecules have conformational chirality, and the hydrogen‐bonding scheme involves intermolecular hydroxyl‐to‐carbonyl chains of molecules screw‐related in b [O⃛O = 2.741 (2) Å and O—H⃛O = 177 (2)°]. 相似文献
2.
Yalc˛ın Elerman Hülya Kara Keith Prout Andrew Johnston 《Acta Crystallographica. Section C, Structural Chemistry》2001,57(10):1222-1224
The title compound, C9H19N3O·C4H7NO2, displays strong intramolecular O—H⃛N [O⃛N 2.6743 (13) Å] and N—H⃛N [N⃛N 2.6791 (15) Å] hydrogen bonds, and strong intermolecular O—H⃛N [O⃛N 2.7949 (15) Å] and N—H⃛O [N⃛O 3.0924 (16) Å] hydrogen bonds. This creates chains of perhydropyrimidine molecules, linked by hydrogen bonds. Each chain is linked to a partner chain, through hydrogen bonds to two butane-2,3-dione monooxime molecules, in a structure reminiscent of a ladder. 相似文献
3.
Choudhury M. Zakaria George Ferguson Alan J. Lough Christopher Glidewell 《Acta Crystallographica. Section C, Structural Chemistry》2002,58(1):o1-o5
In the adduct 1,2‐bis(4‐pyridyl)ethane–1,1,1‐tris(4‐hydroxyphenyl)ethane (1/2), C12H12N2·2C20H18O3, the bipyridyl component lies across an inversion centre in P. The tris‐phenol molecules [systematic name: 4,4′,4′′‐(ethane‐1,1,1‐triyl)triphenol] are linked by O—H?O hydrogen bonds to form sheets built from R(38) rings, and symmetry‐related pairs of sheets are linked by the bipyridyl molecules via O—H?N hydrogen bonds to form open bilayers. Each bilayer is interwoven with two adjacent bilayers, forming a continuous three‐dimensional structure. In the adduct 1,2‐bis(4‐pyridyl)ethene–1,1,1‐tris(4‐hydroxyphenyl)ethane–methanol (1/1/1), C12H10N2·C20H18O3·CH4O, the molecules are linked by O—H?O and O—H?N hydrogen bonds into three interwoven three‐dimensional frameworks, generated by single spiral chains along [010] and [001] and a triple‐helical spiral along [100]. 相似文献
4.
Antonio Quesada Manuel Melguizo John N. Low Christopher Glidewell 《Acta Crystallographica. Section C, Structural Chemistry》2003,59(7):o400-o402
The title compound, C18H17N3O2, crystallizes with Z′ = 2 in space group P21/c, and the two independent molecules are approximate, but not exact, mirror images. The molecular–electronic structure is strongly polarized, and the molecules are linked by paired N—H⃛O hydrogen bonds [H⃛O = 2.00–2.23 Å, N⃛O = 2.798 (3)–2.992 (3) Å and N—H⃛O = 145–151°] into two independent C(4)C(6)[(6)] chains of rings, which are linked into sheets by a single aromatic π–π‐stacking interaction. 相似文献
5.
Katharine F. Bowes George Ferguson Alan J. Lough Christopher Glidewell 《Acta Crystallographica. Section C, Structural Chemistry》2003,59(6):o329-o331
The title compound is a methanol‐solvated salt, C16H38N42+·C4H4O52−·2CH3OH, in which the ionic components are linked into chains by two pairs of N—H⃛O hydrogen bonds [H⃛O = 1.78–2.21 Å, N⃛O = 2.702 (14)–3.094 (8) Å and N—H⃛O = 160–179°]. The methanol molecules are pendent from the chain and are linked to it by O—H⃛O hydrogen bonds [H⃛O = 1.86 and 1.89 Å, O⃛O = 2.691 (9) and 2.708 (16) Å, and O—H⃛O = 168 and 165°]. 相似文献
6.
E. Mothi Mohamed Samraj Muralidharan Krishnaswamy Panchanatheswaran Rengan Ramesh John N. Low Christopher Glidewell 《Acta Crystallographica. Section C, Structural Chemistry》2003,59(7):o367-o369
Molecules of the title compound, alternatively called (R,R)‐N,N′‐bis(3‐methoxysalicylidene)‐trans‐cyclohexane‐1,2‐diamine, C22H26N2O4, contain two intramolecular O—H⃛N hydrogen bonds and adopt a conformation with approximate twofold rotational symmetry. The molecules are linked by three C—H⃛O hydrogen bonds [H⃛O = 2.45–2.55 Å, C⃛O = 3.329 (2)–3.398 (2) Å and C—H⃛O = 142–172°] into a continuous framework. 相似文献
7.
Samuel Sakwa Kraig A. Wheeler 《Acta Crystallographica. Section C, Structural Chemistry》2003,59(6):o332-o334
The title compounds, bis(ammonium) naphthalene‐1,5‐disulfonate, 2NH4+·C10H6O6S22−, and bis[1‐(hydroxymethyl)‐3,5,7‐triaza‐1‐azoniatricyclo[3.3.1.13,7]decane] 1,5‐naphthalenedisulfonate, 2C7H15N4O+·C10H6O6S22−, were prepared from the acid‐promoted reaction of hexamethylenetetramine. In both structures, the disulfonate anion is positioned on an inversion center, with each sulfonate group contributing to the supramolecular assemblies via hydrogen bonds. The ammonium cations are linked to sulfonate groups by four distinct N+—H⃛−O—S contacts [N⃛O = 2.846 (2)–2.898 (2) Å and N—H⃛O = 160 (2)–175 (2)°], whereas the 1‐(hydroxymethyl)‐3,5,7‐triaza‐1‐azoniatricyclo[3.3.1.13,7]decane cations form one O—H⃛−O—S [O⃛O = 2.628 (2) Å and O—H⃛O = 176°] and three C—H⃛−O—S [C⃛O = 3.359 (2)–3.380 (2) Å and C—H⃛O = 148–155°] interactions to neighboring sulfonate groups. 相似文献
8.
Elizabeth M. Kikolski Hugh W. Thompson Roger A. Lalancette 《Acta Crystallographica. Section C, Structural Chemistry》2006,62(7):o394-o396
The asymmetric unit of the title compound, C24H36O4, contains three molecules, all differing in their side‐chain conformations and all linked by hydrogen bonding confined entirely within a three‐molecule block. One connection is of the acid‐to‐ketone type [O⋯O = 2.7055 (19) Å and O—H⋯O = 180°] and the other involves carboxyl pairing [O⋯O = 2.6485 (18) and 2.6598 (18) Å, and O—H⋯O = 168 and 174°]. Numerous intermolecular C—H⋯O close contacts connect neighbouring molecules. 相似文献
9.
Paloma Arranz Mascars M. Dolores Gutirrez Valero John N. Low Christopher Glidewell 《Acta Crystallographica. Section C, Structural Chemistry》2003,59(4):o210-o212
The title compound, C10H13N5O6, exhibits a highly polarized molecular–electronic structure and the conformation is influenced by two intramolecular N—H⃛O hydrogen bonds. The molecules are linked into a single framework by hydrogen bonds of types O—H⃛O [O—H = 1.22, H⃛O = 1.38, O⃛O = 2.558 (6) Å and O—H⃛O = 160°], N—H⃛O [H⃛O = 2.26, N⃛O = 2.866 (6) Å and N—H⃛O = 126°] and O—H⃛N [O—H = 1.26, H⃛N = 1.56, O⃛N = 2.811 (6) Å and O—H⃛N = 170°]. The substructure generated by the O—H⃛O and N—H⃛O hydrogen bonds takes the form of a double helix. 相似文献
10.
Marijana Juki Mario Cetina Jasna Vorkapi‐Fura
Amalija Golobi
Ante Nagl 《Acta Crystallographica. Section C, Structural Chemistry》2003,59(7):o357-o359
Crystal structure analysis of the title compound, C13H12ClNO, reveals three crystallographically independent molecules in the asymmetric unit. The main conformational difference between these molecules is the orientation of the phenyl rings with respect to the pyrrole rings. The coplanar arrangement of the aldehyde groups attached to the pyrrole rings influences the pyrrole‐ring geometry. The C2—C3 and N1—C5 bonds are noticeably longer than the C4—C5 and N1—C2 bonds. Two independent molecules of the title compound form dimers via intermolecular C—H⃛O hydrogen bonds [D⃛A = 3.400 (3) Å and D—H⃛A = 157°]. The perpendicular orientation of the phenyl and pyrrole rings of one independent molecule and its symmetry‐related molecule allows C—H⃛π interactions, with an H⃛centroid distance of 2.85 Å and a C—H⃛π angle of 155°. The distances between the H atom and the pyrrole‐ring atoms indicate that the C—H bond points towards one of the bonds in the pyrrole ring. 相似文献
11.
trans‐Diaquabis(5‐carboxy‐1H‐imidazole‐4‐carboxylato‐κ2N3,O4)cobalt(II) 4,4′‐bipyridine solvate
Rong Cao Yu‐Ling Wang Wen‐Hua Bi 《Acta Crystallographica. Section C, Structural Chemistry》2004,60(12):m609-m611
In the title compound, [Co(C5H3N2O4)2(H2O)2]·C10H8N2, the Co atom is trans‐coordinated by two pairs of N and O atoms from two monoanionic 4,5‐dicarboxyimidazole ligands, and by two O atoms from two coordinated water molecules, in a distorted octahedral geometry. The 4,4′‐bipyridine solvent molecule is not involved in coordination but is linked by an N—H⋯N hydrogen bond to the neutral [Co(C5H3N2O4)2(H2O)2] molecule. Both molecules are located on inversion centers. The crystal packing is stabilized by N—H⋯N and O—H⋯O hydrogen bonds, which produce a three‐dimensional hydrogen‐bonded network. Offset π–π stacking interactions between the pyridine rings of adjacent 4,4′‐bipyridine molecules were observed, with a face‐to‐face distance of 3.345 (1) Å. 相似文献
12.
Manfredo Hrner Leandro Bresolin Jairo Bordinhao Edmund Hartmann Joachim Strhle 《Acta Crystallographica. Section C, Structural Chemistry》2003,59(8):o426-o427
The structure of the title compound, C12H9N5O4, reveals an almost planar molecule (r.m.s. deviation = 0.061 Å), in which the interplanar angle between the phenyl rings is 5.7 (1)° and the largest interplanar angle is that between the phenyl ring and the nitro group of one of the 4‐nitrophenyl substituents [8.8 (3)°]. The observed molecular conformation suggests a delocalization of π‐electrons extended over the diazoamine group and the terminal aryl substituents. Intermolecular N—H⃛O interactions between the twofold screw‐related molecules give rise to helical chains along the [010] direction. Intermolecular C—H⃛O interactions then generate sheets of molecules in the (10) plane, and these sheets are held together by N⃛C and O⃛O π–π interactions. 相似文献
13.
Carlos E. M. Carvalho Solange M. S. V. Wardell James L. Wardell Janet M. S. Skakle John N. Low Christopher Glidewell 《Acta Crystallographica. Section C, Structural Chemistry》2004,60(1):o28-o32
Molecules of the title compounds N2‐(benzoyloxy)benzamidine, C14H12N2O2, (I), N2‐(2‐hydroxybenzoyloxy)benzamidine, C14H12N2O3, (II), and N2‐benzoyloxy‐2‐hydroxybenzamidine, C14H12N2O3, (III), all have extended chain conformations, with the aryl groups remote from one another. In (I), the molecules are linked into chains by a single N—H⋯N hydrogen bond [H⋯N = 2.15 Å, N⋯N = 3.029 (2) Å and N—H⋯N = 153°] and these chains are linked into sheets by means of aromatic π–π stacking interactions. There is one intramolecular O—H⋯O hydrogen bond in (II), and a combination of one three‐centre N—H⋯(N,O) hydrogen bond [H⋯N = 2.46 Å, H⋯O = 2.31 Å, N⋯N = 3.190 (2) Å, N⋯O = 3.146 (2) Å, N—H⋯N = 138° and N—H⋯O = 154°] and one two‐centre C—H⋯O hydrogen bond [H⋯O = 2.46 Å, C⋯O = 3.405 (2) Å and C—H⋯O = 173°] links the molecules into sheets. In (III), an intramolecular O—H⋯N hydrogen bond and two N—H⋯O hydrogen bonds [H⋯O = 2.26 and 2.10 Å, N⋯O = 2.975 (2) and 2.954 (2) Å, and N—H⋯O = 138 and 163°] link the molecules into sheets. 相似文献
14.
Simon J. Garden Marilza B. Corrêa Angelo C. Pinto James L. Wardell John N. Low Christopher Glidewell 《Acta Crystallographica. Section C, Structural Chemistry》2007,63(4):o234-o238
In ethyl N‐[2‐(hydroxyacetyl)phenyl]carbamate, C11H13NO4, all of the non‐H atoms lie on a mirror plane in the space group Pnma; the molecules are linked into simple chains by a single C—H⋯O hydrogen bond. The molecules of ethyl N‐[2‐(hydroxyacetyl)‐4‐iodophenyl]carbamate, C11H12INO4, are linked into sheets by a combination of O—H⋯I and C—H⋯O hydrogen bonds and a dipolar I⋯O contact. Ethyl N‐[2‐(hydroxyacetyl)‐4‐methylphenyl]carbamate, C12H15NO4, crystallizes with Z′ = 2 in the space group P; pairs of molecules are weakly linked by an O—H⋯O hydrogen bond and these aggregates are linked into chains by two independent aromatic π–π stacking interactions. 相似文献
15.
Christopher Glidewell John N. Low Janet M. S. Skakle James L. Wardell 《Acta Crystallographica. Section C, Structural Chemistry》2004,60(1):o15-o18
2‐Amino‐5‐nitrothiazole crystallizes from solution in ethanol as a monosolvate, C3H3N3O2S·C2H6O, in which the thiazole component has a strongly polarized molecular–electronic structure. The thiazole molecules are linked into centrosymmetric dimers by paired N—H⋯N hydrogen bonds [H⋯N = 2.09 Å, N⋯N = 2.960 (6) Å and N—H⋯N = 169°], and these dimers are linked by the ethanol molecules, via a two‐centred N—H⋯O hydrogen bond [H⋯O = 1.98 Å, N⋯O = 2.838 (5) Å and N—H⋯O = 164°] and a planar asymmetric three‐centred O—H⋯(O)2 hydrogen bond [H⋯O = 2.07 and 2.53 Å, O⋯O = 2.900 (5) and 3.188 (5) Å, O—H⋯O = 169 and 136°, and O⋯H⋯O = 55°], into sheets built from alternating (8) and (38) rings. These sheets are triply interwoven. 相似文献
16.
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
17.
Alexander V. Pestov Eugenia V. Peresypkina Alexander V. Virovets Nina V. Podberezskaya Yury G. Yatluk Yury A. Skorik 《Acta Crystallographica. Section C, Structural Chemistry》2005,61(12):m510-m512
The CuII ion in the title complex, [Cu(C5H10NO3)2] or [Cu(He‐ala)2] [He‐ala = N‐(2‐hydroxyethyl)‐β‐alaninate], resides at the inversion centre of a square bipyramid comprised of two facially arranged tridentate He‐ala ligands. Each He‐ala ligand binds to a CuII ion by forming one six‐membered β‐alaninate chelate ring in a twist conformation and one five‐membered ethanolamine ring in an envelope conformation, with Cu—N = 2.017 (2) Å, Cu—OCOO = 1.968 (1) Å and Cu—OOH = 2.473 (2) Å. The [Cu(He‐ala)2] molecules are involved in a network of O—H⋯O and N—H⋯O hydrogen bonds, forming layers parallel to the (10) plane. The layers are connected into a three‐dimensional structure by van der Waals interactions, so that the molecular centres form pseudo‐face‐centered close packing. 相似文献
18.
George Ferguson Christopher Glidewell 《Acta Crystallographica. Section C, Structural Chemistry》2001,57(4):452-454
The title compound, N‐hydroxypropanamide, C3H7NO2, crystallizes with Z′ = 3 in P21/c. The molecules are linked by three N—H?O hydrogen bonds [N?O 2.8012 (16) to 2.8958 (15) Å; N—H?O 163 to 168°] and by three O—H?O hydrogen bonds [O?O 2.6589 (15) to 2.6775 (17) Å; O—H?O 165 to 177°] into a single three‐dimensional framework. 相似文献
19.
Christopher Glidewell Debbie Cannon Antonio Quesada John N. Low Susan A. McWilliam Janet M. S. Skakle James L. Wardell 《Acta Crystallographica. Section C, Structural Chemistry》2001,57(4):455-458
Molecules of 1,3‐diamino‐4‐nitrobenzene, C6H7N3O2, are linked by N—H?O hydrogen bonds [N?O 2.964 (2) and 3.021 (2) Å; N—H?O 155 and 149°] into (4,4) nets. In 3,5‐dinitroaniline, C6H5N3O4, where Z′ = 2, the molecules are linked by three N—H?O hydrogen bonds [N?O 3.344 (2)–3.433 (2) Å and N—H?O 150–167°] into deeply puckered nets, each of which is interwoven with its two immediate neighbours. 相似文献
20.
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