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1.
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
2.
Anthony Linden Cihat afak Frat Aydn 《Acta Crystallographica. Section C, Structural Chemistry》2004,60(10):o711-o713
The title compound, C20H21ClN2O5, has potential calcium modulatory properties. The 1,4‐dihydropyridine ring has the usual shallow boat conformation. The 2‐chloro‐5‐nitrophenyl ring is oriented such that the chloro substituent is in a synperiplanar orientation with respect to the 1,4‐dihydropyridine ring plane, while the nitro substituent sits over the 1,4‐dihydropyridine ring. The cyclohexenone ring has a conformation that is approximately half‐way between that of an envelope and that of a half‐chair. The molecules are linked into chains by intermolecular N—H⋯O hydrogen bonds. 相似文献
3.
Anthony Linden Cihat afak Emrah Kismetl 《Acta Crystallographica. Section C, Structural Chemistry》2002,58(7):o436-o438
The title compound, C23H29N3O4, has potential calcium modulatory properties. The conformation of the 1,4‐dihydropyridine ring is unusual in that it is planar, instead of the usual shallow boat. The 3‐nitrophenyl substituent is in the synperiplanar orientation with respect to the dihydropyridine ring plane. The oxocyclohexene ring has a distorted envelope conformation, with the out‐of‐plane atom being disordered on opposite sides of the ring plane. The molecules are linked into chains by intermolecular hydrogen bonds. 相似文献
4.
The structures of two conformationally similar 1,4‐dihydropyrimidines with a novel carbamoyl substitution, viz. 6‐methyl‐5‐(N‐methylcarbamoyl)‐4‐phenyl‐1,2,3,4‐tetrahydropyrimidine‐2‐thione monohydrate, C13H15N3OS·H2O, (I), and 4‐(4‐chlorophenyl)‐6‐methyl‐5‐(N‐methylcarbamoyl)‐1,2,3,4‐tetrahydropyrimidine‐2‐thione monohydrate, C13H14ClN3OS·H2O, (II), exhibit the structural features of 1,4‐dihydropyridine calcium channel blockers. In both structures, the pyrimidine ring adopts a flattened boat conformation and the carbamoyl side chain is in an extended conformation with an anticlinal orientation. The phenyl ring occupies a pseudo‐axial position with respect to the pyrimidine ring in these structures. Both compounds crystallize with one molecule of water, which participates in a two‐dimensional hydrogen‐bonding network. The molecules are linked into dimers by N—H·S hydrogen bonds in both structures. 相似文献
5.
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
6.
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
7.
Julio Duque Hctor Novoa de Armas Ramn Poms Hernndez Margarita Surez Navarro Estael Ochoa Rodríguez Esperanza Salfrn Yamila Verdecia Reyes Norbert. M Blaton Oswald M. Peeters Camiel J. De Ranter 《Acta Crystallographica. Section C, Structural Chemistry》2000,56(11):1346-1347
In the title compound, C28H38N4O6, the 4‐aryl substituent occupies a pseudo‐axial position approximately orthogonal to the plane of the dihydropyridine ring [88.1 (3)°]. The dihydropyridine ring adopts a flattened boat conformation. The H atom on the pyridine N atom is involved in a bifurcated intramolecular hydrogen bond, the acceptors being the N atoms of the two piperidylmethyl groups [N?N 2.629 (4) and 2.695 (4) Å]. 相似文献
8.
John Nicolson Low Justo Cobo Braulio Insuasty Henry Insuasty Manuel Nogueras Adolfo Snchez 《Acta Crystallographica. Section C, Structural Chemistry》2002,58(2):o103-o105
In both title compounds, i.e. 3‐methyl‐1,5‐diphenyl‐1,6,7,8‐tetrahydropyrazolo[3,4‐b][1,4]diazepine, C19H18N4, (I), and 5‐(4‐chlorophenyl)‐3‐methyl‐1‐phenyl‐1,6,7,8‐tetrahydropyrazolo[3,4‐b][1,4]diazepine, C19H17ClN4, (II), an N—H?N hydrogen bond links six molecules to form an R(30) ring. Compound (I) crystallizes in the R space group and (II) crystallizes in P with three molecules in the asymmetric unit. The molecule of (I) contains a disordered seven‐membered ring. 相似文献
9.
Rahime imek Anthony Linden Cihat afak 《Acta Crystallographica. Section C, Structural Chemistry》2000,56(3):351-353
The title compound, C19H18BrNO3, has potential calcium modulatory properties. The 1,4‐dihydropyridine ring has a very shallow boat conformation and is one of the most planar examples of this moiety. The 2‐bromophenyl substituent is in the axial synperiplanar orientation. The quinoline ring has a half‐chair conformation, with the unusual arrangement of the out‐of‐plane atom being on the opposite side of the ring plane to the bromophenyl substituent. The molecules are linked into chains by intermolecular hydrogen bonds. 相似文献
10.
David J. Wiedenfeld Vladimir N. Nesterov Mark A. Minton Crystal L. Montoya 《Acta Crystallographica. Section C, Structural Chemistry》2004,60(7):o536-o538
The title compounds, 1‐chloro‐3,6‐dimethoxy‐2,5‐dimethylbenzene, (IIIa), and 1‐chloro‐3,6‐dimethoxy‐2,4‐dimethylbenzene, (IIIb), both C10H13ClO2, were obtained from 2,5‐ and 2,6‐dimethyl‐1,4‐benzoquinone, respectively, and are intermediates in the synthesis of ammonium quinone derivatives. The isomers have different substituents around the methoxy groups and crystallize in different space groups. In both molecules, the methoxy groups each have different orientations with respect to the benzene ring. In both cases, one methoxy group lies in the plane of the ring and can participate in conjugation with the aromatic system, while the second is almost perpendicular to the plane of the aromatic ring. The C—O—C bond angles around these substituents are also different: 117.5 (4) and 118.2 (3)° in (IIIa) and (IIIb), respectively, when the methoxy groups lie in the plane of the ring, and 114.7 (3) and 113.6 (3)° in (IIIa) and (IIIb), respectively, when they are out of the plane of the ring. 相似文献
11.
Amitabh Jha Sanjay Malhotra Virinder S. Parmar William Errington 《Acta Crystallographica. Section C, Structural Chemistry》2000,56(7):899-900
The title compound, 2,2‐dimethylchroman‐6‐ol, C11H14O2, has been identified as a side product from the condensation of hydroquinone with 2‐methylbut‐3‐en‐2‐ol. The pyran ring has a half‐chair conformation. The hydroxyl groups are involved in intermolecular hydrogen bonding which generates infinite spiral chains around the fourfold screw axes; the O?O hydrogen‐bonded distances are 2.661 (1) Å. 相似文献
12.
En Tang Zhao‐Ji Li Yu‐Mei Dai Yuan‐Gen Yao 《Acta Crystallographica. Section C, Structural Chemistry》2005,61(2):m61-m63
The title compound, [CoII(C10H8O6)(C10H8N2)(H2O)2]n, was obtained by the hydrothermal reaction of CoSO4 with benzene‐1,4‐dioxydiacetate [systematic name: p‐phenylenebis(oxyacetate)] and 4,4′‐bipyridine (4,4′‐bpy). The Co atom lies at an inversion center and the benzene‐1,4‐dioxydiacetate and 4,4′‐bipyridine moieties lie about other inversion centers. The benzene‐1,4‐dioxydiacetate ligands bridge the octahedral CoII coordination centers, forming a one‐dimensional zigzag chain. The chains are further bridged by 4,4′‐bpy ligands, forming a novel two‐dimensional supramolecular architecture. Hydrogen‐bonding interactions between the coordinated water molecules and the carboxylate O atoms lead to the formation of a three‐dimensional network structure. 相似文献
13.
Joe D. Sauer Hassan Y. Elnagar Frank R. Fronczek 《Acta Crystallographica. Section C, Structural Chemistry》2003,59(2):o62-o64
Crystalline N,N‐dimethyl‐n‐tetradecylamine oxide has been prepared by reaction of liquid N,N‐dimethyl‐n‐tetradecylamine with 70% H2O2 in the presence of CO2 as catalyst. The resulting soft low‐melting solid was crystallized as the dihydrate, viz. C16H35NO·2H2O. The extended hydrocarbon chains pack in a parallel fashion, with the N‐oxide ends of the molecules forming hydrogen bonds with the water molecules in hydrophilic layers. The N—O distance is 1.411 (3) Å. 相似文献
14.
Gopeswar Chaudhuri Madeleine Helliwell Nitya G. Kundu 《Acta Crystallographica. Section C, Structural Chemistry》2001,57(6):740-741
In the title compound, C22H17Cl2NO3S, the molecule is a substituted 3,4‐dihydro‐2H‐1,4‐benzoxazine compound which has three phenyl rings which are essentially planar. The 3,4‐dihydro‐2H‐oxazine part of the molecule is fused to the benzo ring and has a half‐boat conformation; the dihedral angle between the planar part of the oxazine ring and the benzo ring is 10.2 (2)°. The (3‐chlorophenyl)methylidene substituent has a Z configuration in relation to the ring N atom of the oxazine moiety. Interestingly, the p‐toluenesulfonyl (p‐tosyl) substituent on the ring N atom protrudes away from the 3‐chlorophenyl substituent thus avoiding any steric interaction. 相似文献
15.
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
16.
Pierre Thury Hiroyuki Takemura 《Acta Crystallographica. Section C, Structural Chemistry》2003,59(10):m384-m386
The title complex, diaquadipyridinelithium (N‐methyl‐p‐tert‐butyldihomoammoniocalix[4]arene‐κ4O)dioxouranium(VI) tripyridine solvate monohydrate, [Li(C5H5N)2(H2O)2][UO2(C46H58NO4)]·3C5H5N·H2O, contains an `internal' tetraphenoxide‐coordinated uranyl complex of the macrocycle, in which the protonated N atom is involved in an intramolecular hydrogen bond with the uranyl oxo group located in the cavity. The Li+ ion is in a tetrahedral environment and its two water ligands are involved in hydrogen bonds with two phenoxide O atoms, two pyridine molecules and one water molecule. This arrangement is compared with those obtained previously for other homoazacalixarenes and also for homooxacalixarenes in the presence of alkali metal hydroxides. 相似文献
17.
Jaromír Marek Kamila Lunerov Jaromír Touek Vclav Suchý Radek Marek 《Acta Crystallographica. Section C, Structural Chemistry》2005,61(6):o386-o389
The crystal structures of 2′,4′‐dihydroxy‐3‐methoxy‐α,β‐dihydrochalcone, C16H16O4, and 2′,4‐dihydroxy‐α,β‐dihydrochalcone, C15H14O3, have been determined. In both compounds, the structure consists of two nearly planar six‐membered aromatic rings connected by a propanal chain, which is bent in the methoxy compound and almost straight in the other compound. In the crystal structures, the molecular units of both compounds are linked by O—H⋯O hydrogen bonds to form infinite one‐dimensional chains. Hydrogen bonds and C—H⋯O contacts in the crystal structures were studied by topological analysis of charge density based on Hartree–Fock calculations. Almost all of the investigated C—H⋯O contacts should be characterized as weak hydrogen bonds. 相似文献
18.
David J. Wiedenfeld Vladimir N. Nesterov Mark A. Minton David R. Glass 《Acta Crystallographica. Section C, Structural Chemistry》2003,59(12):o700-o702
Bis(2,5‐dimethoxy‐4‐methylphenyl)methane, C19H24O4, (IIa), was obtained and characterized as a minor product from the reaction of toluhydroquinone dimethyl ether (1,4‐dimethoxy‐2‐methylbenzene) with N‐(hydroxymethyl)trifluoroacetamide. Similarly, bis(2,5‐dimethoxy‐3,4,6‐trimethylphenyl)methane, C23H32O4, (IIb), was prepared from the corresponding reaction of trimethylhydroquinone dimethyl ether (2,5‐dimethoxy‐1,3,4‐trimethylbenzene). The molecules of (IIa) and (IIb) each lie on a twofold axis passing through the methylene group. The dihedral angle between the planar phenyl rings is 73.4 (1)° in (IIa) and 77.9 (1)° in (IIb). The external bond angles around the bridging methylene group are 116.6 (2) and 117.3 (2)° for (IIa) and (IIb), respectively. In (IIa), the methoxy substituents lie in the plane of the ring and are conjugated with the aromatic system, whereas in (IIb), they are almost perpendicular to the phenyl ring and are positioned on opposite sides. 相似文献
19.
Dorothy H. Gibson Mark S. Mashuta Xiaolong Yin 《Acta Crystallographica. Section C, Structural Chemistry》2004,60(8):m366-m367
The title organometallic compound, fac‐tricarbonyl‐2κ3C‐(4,4′‐dimethyl‐2,2′‐bipyridine)‐2κ2N,N′‐triphenyl‐1κ3C1‐tin(II)rhenium(I)(Sn—Re), [ReSn(C6H5)3(C12H12N2)(CO)3], contains three unique π–π stacking interactions. The result is an infinite chain of uninterrupted alternating intra‐ and intermolecular offset π–π stacking interactions throughout the crystal lattice. This extended π–π stacking arrangement, and an additional isolated intramolecular π–π interaction between the remaining 4,4′‐dimethyl‐2,2′‐bipyridine ring and a second phenyl group, impose geometric constraints on the Re and Sn atoms, yielding distorted octahedral and tetrahedral coordinations, respectively, for the metal centers. 相似文献
20.
Mehmet Akkurt Sema
ztürk Hoong‐Kun Fun Zülbíye
nal Behzat Altural 《Acta Crystallographica. Section C, Structural Chemistry》2000,56(6):e276-e277
The molecule of the title compound, C22H19N3O2S, is not planar. The dihedral angle between the two phenyl rings is 27.46 (7)° and in the dihydropyrazolopyrimidine ring the total puckering amplitude QT is 0.526 (3) Å. The structure is stabilized by both intra‐ and intermolecular C—H?O interaction, and by an intermolecular N—H?S hydrogen bond. 相似文献