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1.
Selcuk Demir Veysel T. Yilmaz William T. A. Harrison 《Acta Crystallographica. Section C, Structural Chemistry》2003,59(7):o378-o380
The title compound, C6H8NO+·H2PO4−, consists of 2‐(hydroxymethyl)pyridinium and dihydrogenphosphate ions. The dihydrogenphosphate moieties are linked into chains by pairs of P—O—H⃛O—P hydrogen bonds. The 2‐(hydroxymethyl)pyridinium cations are connected to the dihydrogenphosphate units by O—H⃛O and N—H⃛O hydrogen bonds. Weak π–π interactions help to determine the interchain packing. 相似文献
2.
Carlos A. Escobar Oscar Donoso‐Tauda Ramiro Araya‐Maturana Andrs Vega 《Acta Crystallographica. Section C, Structural Chemistry》2007,63(7):o426-o430
The 1,5‐benzodiazepine ring system exhibits a puckered boat‐like conformation for all four title compounds [4‐(2‐hydroxyphenyl)‐2‐phenyl‐2,3‐dihydro‐1H‐1,5‐benzodiazepine, C21H18N2O, (I), 2‐(2,3‐dimethoxyphenyl)‐4‐(2‐hydroxyphenyl)‐2,3‐dihydro‐1H‐1,5‐benzodiazepine, C23H22N2O3, (II), 2‐(3,4‐dimethoxyphenyl)‐4‐(2‐hydroxyphenyl)‐2,3‐dihydro‐1H‐1,5‐benzodiazepine, C23H22N2O3, (III), and 2‐(2,5‐dimethoxyphenyl)‐4‐(2‐hydroxyphenyl)‐2,3‐dihydro‐1H‐1,5‐benzodiazepine, C23H22N2O3, (IV)]. The stereochemical correlation of the two C6 aromatic groups with respect to the benzodiazepine ring system is pseudo‐equatorial–equatorial for compounds (I) (the phenyl group), (II) (the 2,3‐dimethoxyphenyl group) and (III) (the 3,4‐dimethoxyphenyl group), while for (IV) (the 2,5‐dimethoxyphenyl group) the system is pseudo‐axial–equatorial. An intramolecular hydrogen bond between the hydroxyl OH group and a benzodiazepine N atom is present for all four compounds and defines a six‐membered ring, whose geometry is constant across the series. Although the molecular structures are similar, the supramolecular packing is different; compounds (I) and (IV) form chains, while (II) forms dimeric units and (III) displays a layered structure. The packing seems to depend on at least two factors: (i) the nature of the atoms defining the hydrogen bond and (ii) the number of intermolecular interactions of the types O—H...O, N—H...O, N—H...π(arene) or C—H...π(arene). 相似文献
3.
Abdurrahman engül Nevzat Karaday 《Acta Crystallographica. Section C, Structural Chemistry》2004,60(8):o539-o541
The title compound, C27H27N5O3·H2O, is built up from pyrazolinone, phenyl and acetophenone oxime moieties. The 2‐phenyl substituent is nearly perpendicular to the pyrazolinone ring, with a dihedral angle of 87.66 (1)°. The acetophenone oxime moieties are twisted out of the pyrazolinone‐ring plane by 47.04 (1)°. The molecules in the crystal pack in an antiparallel fashion and are held together by hydrogen‐bonded water molecules and intermolecular O—H⋯O and O—H⋯N hydrogen bonds. 相似文献
4.
Guo‐Wu Rao Wei‐Xiao Hu 《Acta Crystallographica. Section C, Structural Chemistry》2003,59(5):o281-o282
The title compound, C22H24N4O4, was prepared from propyl chloroformate and 3,6‐diphenyl‐1,2‐dihydro‐s‐tetrazine. This reaction yields the title compound rather than dipropyl 3,6‐diphenyl‐1,4‐dihydro‐s‐tetrazine‐1,4‐dicarboxylate. The 2,3‐diazabutadiene group in the central six‐membered ring is not planar; the C=N double‐bond length is 1.285 (2) Å, and the average N—N single‐bond length is 1.401 (3) Å, indicating a lack of conjugation. The ring has a twist conformation, in which adjacent N atoms lie 0.3268 (17) Å from the plane of the ring. The molecule has twofold crystallographic symmetry. 相似文献
5.
S. Ferfra N. Ahabchane E. M. Essassi M. Pierrot 《Acta Crystallographica. Section C, Structural Chemistry》2000,56(10):e463-e464
The crystal structure of the title compound, ethyl 2,2‐dihydroxy‐2‐(3‐oxo‐3,4‐dihydroquinoxalin‐2‐yl)acetate, C12H12N2O5, indicates a short intramolecular contact between the N1 atom and a hydroxyl group [2.772 (4) Å]. Two intermolecular hydrogen bonds participate in the molecular packing. 相似文献
6.
Design and Synthesis of Novel 2‐(1,2,4‐triazol‐1‐yl)‐quinoline‐Based Tricyclic 1,5‐benzothiazepine Derivatives 下载免费PDF全文
A series of new tricyclic 1,5‐benzothiazepine derivatives containing 2‐(1,2,4‐triazol‐1‐yl)quinoline were synthesized by the reaction of 1,5‐benzothiazepine with benzohydroximinoyl chlorides via 1,3‐dipolar cycloaddition reaction. The structures of the target compounds were confirmed by IR, 1H NMR, MS, elemental, and X‐ray crystallographic analysis. 相似文献
7.
Sara K. Metcalf Elizabeth M. Holt 《Acta Crystallographica. Section C, Structural Chemistry》2000,56(10):1228-1231
Diethyl 4‐(2,5‐dimethoxyphenyl)‐2,6‐dimethyl‐1,4‐dihydropyridine‐3,5‐dicarboxylate, C21H27NO6, (I), diethyl 4‐(3,4‐dimethoxyphenyl)‐2,6‐dimethyl‐1,4‐dihydropyridine‐3,5‐dicarboxylate, C21H27NO6, (II), and diethyl 2,6‐dimethyl‐4‐(3,4,5‐trimethoxyphenyl)‐1,4‐dihydropyridine‐3,5‐dicarboxylate, C22H29NO7, (III), crystallize with hydrogen‐bonding networks involving the H atom bonded to the N atom of the 1,4‐dihydropyridine ring and carbonyl O atoms in (I) and (II). Unusually, (III) shows O atoms of methoxy groups serving as hydrogen‐bond acceptors. 相似文献
8.
Anthony Linden Enas M. Awad Nehal M. Elwan Hamdi M. Hassaneen Heinz Heimgartner 《Acta Crystallographica. Section C, Structural Chemistry》2002,58(2):o122-o124
Crystals of the title compound, C23H17ClN4O2·2.5H2O, contain channels filled with highly disordered water molecules. The best structure refinement was obtained by removing the solvent contribution from the intensity data and refining against a solvent‐free model. The central six‐membered ring of the quinolizine molecule has a slightly distorted screw‐boat conformation. 相似文献
9.
Zhi Zhi Hu Shizuka Takami Masaru Kimura Yoshimitsu Tachi Yoshinori Naruta 《Acta Crystallographica. Section C, Structural Chemistry》2000,56(10):e465-e466
The structure of lophine peroxide was confirmed to be 2,4,5‐triphenyl‐4H‐imidazol‐4‐yl hydroperoxide and not the 2,5‐endoperoxide. The asymmetric unit is composed of an O—H?N hydrogen‐bonded dimer of lophine peroxide with an R/R or S/S configuration and a CH2Cl2 solvent molecule, i.e. 2C21H16N2O2·CH2Cl2. 相似文献
10.
Hctor Novoa de Armas Norbert M. Blaton Oswald M. Peeters Camiel J. De Ranter Beatriz Pita Eddy Sotelo Enrique Ravin Margarita Surez 《Acta Crystallographica. Section C, Structural Chemistry》2000,56(3):345-346
In the title compound, C10H9N3O, the pyridazinone moiety is essentially planar and forms a dihedral angle of 49.5 (1)° with the phenyl substituent. The molecular packing is stabilized by van der Waals interactions and hydrogen bonds. 相似文献
11.
Mehmet Kabak Yal
in Elerman Vildan Güner Tahsin Nuri Durlu 《Acta Crystallographica. Section C, Structural Chemistry》2000,56(5):e207-e208
In the title compound, C35H26ClNO, the four‐membered β‐lactam ring is essentially planar, with a maximum deviation of 0.012 (1) Å for the N atom. The C—C bond lengths in the β‐lactam ring are 1.591 (2) and 1.549 (2) Å. The two phenyl rings attached to the β‐lactam ring are nearly perpendicular to each other [83.2 (1)°]. 相似文献
12.
S. Shanmuga Sundara Raj Ibrahim Abdul Razak Hoong‐Kun Fun Shyamaprosad Goswami Reshmi Mukherjee Avijit Adak 《Acta Crystallographica. Section C, Structural Chemistry》2000,56(7):e302-e303
In the title compound, C11H12BrN5O2, the rings in the pterin moiety are planar. The carbonyl O atom is in a synperiplanar conformation, while the C—N—C(=O)—C linkage is antiperiplanar. N—H?N and N—H?O intermolecular hydrogen bonds transform the molecules into infinite chains. 相似文献
13.
Doyle Britton 《Acta Crystallographica. Section C, Structural Chemistry》2005,61(1):o35-o37
The title compound, C13H9NO, crystallizes with four molecules in the asymmetric unit. Each of the four crystallographically independent molecules forms a chain parallel to the a axis with symmetry‐equivalent molecules. These chains are held together by similar O—H·NC hydrogen bonds, with approximately linear O—H·N angles and significantly bent H·N—C angles. The four different molecules are related by strong elements of pseudosymmetry. To better describe the pseudosymmetry, the structure has been reported in the non‐standard space group . 相似文献
14.
Gregori A. Caignan Elizabeth M. Holt 《Acta Crystallographica. Section C, Structural Chemistry》2001,57(8):934-935
The title compound, C21H27NO6, has been crystallized from ethanol containing nitrobenzene and shows the phenyl ring, B, in an ap conformation. This structure may be compared with that of the molecule crystallized from ethanol alone, in which the B ring is seen in an sp conformation. The isolation of this rotamer has implications for the understanding of the docking of calcium beta‐blocking dihydropyridine molecules with their receptor site. 相似文献
15.
Mehmet Akkurt Sema
ztürk Hakan Üngren Mustafa Samac Hoong‐Kun Fun Yunus Akamur 《Acta Crystallographica. Section C, Structural Chemistry》2003,59(10):o598-o600
The title compound, C24H25NO7, is a racemic mixture of 2,3‐dihydro‐1H‐pyrrol‐3‐ones. It crystallizes in the triclinic system, space group P1, with Z = 2. The asymmetric unit contains two enantiomorphic molecules and the structure is stabilized by hydrogen‐bond contacts. 相似文献
16.
Synthesis of novel 4-(4-methylsulfonylphenyl)-3-phenyl-2(3H)-thiazole thione derivatives with functionalized diarylheterocycle pharmacophore as potential COX-2 inhibitors was described. The title compounds were synthesized by cyclocondensation of corresponding dithiocarbamate and 2-bromo-1-(4-methylsulfonylphenyl)ethanone, followed by dehydration with H2SO4. All of the target compounds were characterized by ^1H NMR, IR and mass spectral data. 相似文献
17.
S. V. Shishkina O. V. Shishkin I. V. Ukrainets N. A. Jaradat O. V. Gorokhova 《Acta Crystallographica. Section C, Structural Chemistry》2000,56(4):e168-e169
The two bicyclic fragments of the title compound, C22H20N4O4, are individually planar and are turned with respect to each other by 77.8 (2)°. The formation of intramolecular O—H?O and N—H?O hydrogen bonds causes considerable changes in the bond lengths within the amidopyridine fragment. 相似文献
18.
A. Subbiah Pandi S. Banumathi D. Velmurugan S. Shanmuga Sundara Raj Hoong‐Kun Fun S. Manikandan 《Acta Crystallographica. Section C, Structural Chemistry》2001,57(7):819-820
In the title compound, C24H18ClNO2, the phenyl ring and the tetralone moiety are approximately orthogonal to the isoxazoline ring. The isoxazoline ring adopts an envelope conformation, while the cyclohexenone ring of the tetralone moiety has an intermediate sofa/half‐chair conformation. In this structure, one C—H?N intermolecular and two C—H?O intramolecular hydrogen bonds occur; the H?A distances are 2.60, and 2.35 and 2.57 Å, respectively. The molecules are held together by an intermolecular C—H?N hydrogen bond, forming a one‐dimensional chain along the [100] direction. 相似文献
19.
Daniel Vega Daniel Fernndez Gustavo Echeverría 《Acta Crystallographica. Section C, Structural Chemistry》2000,56(8):1009-1010
The crystal structure of racemic Venlafaxine hydrochloride, C17H28NO2+·Cl?, consists of two types of parallel chains formed by translated Venlafaxine+ cations, hydrogen bonded by Cl? anions, and characterized by the opposite chirality of their constituent molecules. These chains organize in two different types of broad layers of opposite handedness, related by a glide plane. 相似文献
20.
Susim Maiti Monika Mukherjee Bidisha Nandi Madeleine Helliwell Nitya G. Kundu 《Acta Crystallographica. Section C, Structural Chemistry》2000,56(8):992-994
The title compound, C26H21NO2S2, which consists of a benzothiazole skeleton with α‐naphthylvinyl and tosyl groups at positions 2 and 3, respectively, was prepared by palladium–copper‐catalyzed heteroannulation. The E configuration of the molecule about the vinyl C=C bond is established by the benzothiazole–naphthyl C—C—C—C torsion angle of 177.5 (4)°. The five‐membered heterocyclic ring adopts an envelope conformation with the Csp3 atom 0.380 (6) Å from the C2NS plane. The two S—C [1.751 (4) and 1.838 (4) Å] and two N—C [1.426 (5) and 1.482 (5) Å] bond lengths in the thiazole ring differ significantly. 相似文献