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1.
Kamlakar Avasthi Diwan S. Rawat Tilak Chandra Ashoke Sharon Prakas R. Maulik 《Acta Crystallographica. Section C, Structural Chemistry》2002,58(6):o311-o313
In 5-benzyl-1,7-dimethyl-4,5,6,7-tetrahydro-1H-pyrazolo[3,4-d]pyrimidine-4,6-dione, C14H14N4O2, which crystallizes in space group P, weak intermolecular C—H⋯O hydrogen bonds generate dimers. The isomeric compound 1-benzyl-5,7-dimethyl-4,5,6,7-tetrahydro-1H-pyrazolo[3,4-d]pyrimidine-4,6-dione, C14H14N4O2, crystallizes in space group P21/n, and shows no such dimerization. Instead, it exhibits C—H⋯π interactions with the phenyl ring. In both structures, the molecules are linked by aromatic π–π-stacking interactions. 相似文献
2.
Asterosterol, a new marine C26 sterol, was isolated from the asteroid, A. amurensis, and its structure was characterized as 22-trans-24-nor-5α-cholesta-7,22-dien-3β-ol (1). Episterol (9), 22-trans-(24R)-24-methylcholesta-7,22-dien-3β-ol (stellasterol, 3) and 22-trans-cholesta-7,22-dien-3β-ol (7) were also isolated and their structures were confirmed. 相似文献
3.
Ya Xiong Mingliang Tong Taicheng An Hans T. Karlsson 《Acta Crystallographica. Section C, Structural Chemistry》2001,57(12):1385-1387
In the neutral title complex, [Cu(C3H2O4)(C5H8N2)2(H2O)]·2H2O or [Cu(mal)(dmp)2(H2O)]·2H2O (mal is malonate and dmp is 3,5-dimethyl-1H-pyrazole), the CuII ion, in a slightly distorted square-pyramidal geometry, is coordinated by two O atoms of the bidentate malonate, the O atom of the water ligand and two N atoms from the two 3,5-dimethylpyrazole ligands. The mean Cu—N bond length is 2.007 (6) Å, longer than the Cu—Omal bonds [1.950 (5) Å]. The apical position is occupied by a relatively strongly coordinated water molecule [Cu—Owater 2.288 (5) Å]. The crystal structure is characterized by the layer motif of a hydrogen-bonded network. 相似文献
4.
Hyungphil Chun Ivan Bernal 《Acta Crystallographica. Section C, Structural Chemistry》2001,57(1):33-35
The reaction of Co(acac)3 with N-(2-aminoethyl)-1,3-propanediamine in the presence of NaNO2 results in the preparation of an unexpected dinitrocobalt(III) compound, (11-amino-4-methyl-5,8-diazaundeca-2,4-dien-2-olato-κ4N5,8,11,O)-dinitrocobalt(III), [Co(C10H20N3O)(NO2)2], containing the tetradentate anion of 11-amino-4-methyl-5,8-diazaundeca-2,4-dien-2-ol. Two isomers of the compound were obtained by recrystallization of the crude product. In one isomer, the two trans nitro groups are staggered, and in the other they are eclipsed. 相似文献
5.
John F. Gallagher Keith Hanlon Joshua Howarth 《Acta Crystallographica. Section C, Structural Chemistry》2001,57(12):1410-1414
The title compounds, 1-ferrocenylmethyl-2-(4-methoxyphenyl)-1H-benzimidazole, [Fe(C5H5)(C20H17N2O)], (I), and 2-(3,4-dimethoxyphenyl)-1-ferrocenylmethyl-1H-benzimidazole, [Fe(C5H5)(C21H19N2O2)], (II), are model electroactive compounds for anion sensor and antimalarial applications. Distortions from the ideal 120° angle about the MeO—C—C groups are evident, with angles of 115.1 (2) and 125.0 (2)° in (I), and 115.9 (2) and 124.6 (2)°, and 115.7 (2) and 125.1 (2)° in (II). The main intermolecular hydrogen bonds in (I) comprise C—H⋯N and C—H⋯π(C5H5) interactions, while in (II), only weak C—H⋯π(imidazole) and C—H⋯π(arene) interactions are present. 相似文献
6.
Masood Parvez Veejendra K. Yadav Govindaraji Senthil 《Acta Crystallographica. Section C, Structural Chemistry》2001,57(1):82-85
6-Vinyl-1-oxa-4-thiaspiro[4.5]dec-6-ene has been reacted with dienophiles, such as N-phenylmaleimide (NPM), N-methyltriazoline-2,5-dione (MTAD) and dimethylacetylene dicarboxylate (DMAD), to assess the 1,3-diastereofacial selection caused by the acetal function. In each case, a mixture of two diastereoisomers was produced. The crystal structures of the products of the addition of NPM and MTAD syn to the acetal oxygen, 2-phenyl-2,3,3a,4,5,5a,6,7,8,9,9a,9b-dodecahydro-1H-benz[e]isoindole-6-spiro-2′-[1′,3′]oxathiolane-1,3-dione, C20H21NO3S, (IIa), and 2-methyl-5,7,8,9,10,10a-hexahydro-1H-1,2,4-triazolo[1,2-a]cinnoline-7-spiro-2′-[1′,3′]oxathiolane-1,3-dione, C13H17N3O3S, (IIIa), respectively, and the product of the addition of DMAD syn to the acetal sulfur, dimethyl 1,2,3,4,4a,7-hexahydronaphthalene-1-spiro-2′-[1′,3′]oxathiolane-5,6-dicarboxylate, C16H20O5S, (IVb), have been determined. All three structures are composed of independent molecules separated by normal van der Waals distances. The 1-oxa-4-thia heterocyclic ring has an envelope conformation in the three structures and the S—Csp3 bond distances differ significantly from each other, as observed in comparable structures; the remaining molecular dimensions are as expected. 相似文献
7.
Leonid Breydo Charles L. Barnes Kent S. Gates 《Acta Crystallographica. Section C, Structural Chemistry》2002,58(8):o447-o449
In order to characterize the structural elements that might play a role in non-covalent DNA binding by the antitumor antibiotic leinamycin, we have solved the crystal structures of the two leinamycin analogs, methyl (R)-5-{2-[1-(tert-butoxycarbonylamino)ethyl]thiazol-4-yl}penta-(E,E)-2,4-dienoate, C16H22N2O4S, (II), and 2-methyl-8-oxa-16-thia-3,17-diazabicyclo[12.2.1]heptadeca-(Z,E)-1(17),10,12,14-tetraene-4,9-dione, C14H16N2O3S, (III). The penta-2,4-dienone moiety in both of these analogs adopts a conformation close to planarity, with the thiazole ring twisted out of the plane by 12.9 (2)° in (II) and by 21.4 (4)° in (III). 相似文献
8.
Luis Gales Maria Emilia de Sousa Madalena M. M. Pinto Anake Kijjoa Ana M. Damas 《Acta Crystallographica. Section C, Structural Chemistry》2001,57(11):1319-1323
In order to study structure–activity relationships, a series of mono-, di- and trioxygenated xanthones has been synthesized and the structures of methyl 2-(3,4-dimethoxyphenoxy)benzoate, C16H16O5, 2-(3,4-dimethoxyphenoxy)benzoic acid, C15H14O5, 1,2-dimethoxy-9H-xanthen-9-one, C15H12O4, and 1,2,8-trimethoxy-9H-xanthen-9-one, C16H14O5, have been determined. The first two compounds both assume skew conformations, the dihedral angles between the two phenyl rings being 80.04 (8) and 83.0 (1)°, respectively. The latter two compounds are essentially planar and their methoxy substituents assume orientations consistent with minimum steric interactions. 相似文献
9.
L. K. Shubina T. V. Moskovkina V. A. Stonik G. B. Elyakov 《Chemistry of Natural Compounds》1981,17(5):418-422
The total sterols have been isolated fromHalocynthia aurantium by column chromatography on silica gel. The following steroid alcohols have been identified in it with the aid of GLC, GLC-MS, and1H NMR: 5α-cholestan-3β-ol, 24ξ-methylcholestan-3β-ol, 24ξ-ethylcholestan-3β-ol, 4ξ-methyl-24ξ-ethyl-5α-cholestan-3β-ol, cholest-5-en-3β-ol, 24ξ-methylcholest-5-en-3β-ol, 24ξ-ethylcholes-5-en-3β-ol, 5α-cholest-22-en-3β-ol, 24-nor-5α-cholest-22-en-3β-ol, cholesta-5,22-dien-3β-ol, 24ξ-methylcholesta-5,22-dien-3β-ol, 24-norcholesta-5,22-dien-3β-ol, 24-ethylcholesta-5,24(28)-dien-3β-ol, and 24-methylcholesta-5,24(28)-dien-3β-ol. 相似文献
10.
Takafumi Yoshida Takayoshi Suzuki Sumio Kaizaki 《Acta Crystallographica. Section C, Structural Chemistry》2001,57(11):1274-1276
The complex cation in [4,5-dihydro-4,4,5,5-tetramethyl-2-(2-pyridyl-κN)imidazol-1-oxyl 3-oxide-κO3](nitrato-κ2O,O′)(N,N,N′,N′-tetramethyl-1,2-ethanediamine-κ2N,N′)nickel(II) hexafluorophosphate dichloromethane solvate, [Ni(NO3)(C6H16N2)(C12H16N3O2)]PF6·CH2Cl2, is the first example of a nitronyl nitroxide complex of a transition metal ion having d electrons in which nitrate is coordinated as a bidentate ligand. Owing to the smaller steric requirement of NO3−, the Ni—O(nitroxide) bond length [2.014 (2) Å] is remarkably shorter than that in the corresponding β-diketonate complexes [2.052 (4)–2.056 (2) Å]. 相似文献
11.
Paul Allen Margaret A. Brimble Peter Turner 《Acta Crystallographica. Section C, Structural Chemistry》2001,57(1):95-96
The crystal structure of antibiotic CP44,161, 6-(7-{2-ethyl-2-[5-(1-hydroxymethyl)-5-methyl-2,3,4,5-tetrahydro-2-furyl]-4,10,-12-trimethyl-1,6,8-trioxadispiro[4.1.5.3]pentadec-13-en-9-yl}-4-hydroxy-3,5-dimethyl-6-oxononyl)-2-hydroxy-3-methylbenzoic acid monohydrate, C43H66O10·H2O, has been determined by X-ray crystallography. The molecule adopts a cyclic conformation, with a centrally located water molecule contributing to the stability of the conformation through hydrogen-bonding interactions. 相似文献
12.
Claire Wilson J. Stephen Clark Andrea L. Bate Alexander J. Blake Trevor Grinter Simon J. Teat 《Acta Crystallographica. Section C, Structural Chemistry》2001,57(11):1326-1329
The novel bicyclic and tricyclic systems dimethyl (4aS*,6S*)-6-methoxy-7-oxo-4a,5,6,7,8,9-hexahydro-2H-benzocycloheptene-3,4-dicarboxylate, C16H20O6, (I), dimethyl (4aS*,6R*)-6-methoxy-7-oxo-4a,5,6,7,8,9-hexahydro-2H-benzocycloheptene-3,4-dicarboxylate, C16H20O6, (II), (3aS*,9R*,10aS*,10bR*)-9-methoxy-2-oxa-1,3a,4,6,7,8,9,10,10a,10b-decahydro-3H-cyclohepta[e]indene-1,3,8-trione, C14H16O5, (III), and (1S*,2R*,9S*,10aR*)-9-methoxy-8-oxo-1,2,3,5,6,7,8,9,10,10a-decahydrobenzocyclooctene-1,2-dicarboxylic acid, C15H20O6, (IV), have been crystallographically characterized, allowing the determination of the relative configuration of the stereogenic centres. The poor quality of the dicarboxylic acid crystals necessitated the use of synchrotron radiation. 相似文献
13.
Christine Cauvin Bertrand Le Bourdonnec Bernadette Norberg Jean-Pierre Hénichart François Durant 《Acta Crystallographica. Section C, Structural Chemistry》2001,57(11):1330-1332
The crystal structures of three angiotensin-II receptor antagonists involving different spacer groups (CO, CONH and NHCO) between the aryl rings are presented, namely 2-{4-[(3-butyl-1,4-dioxo-2,3-diazaspiro[4.4]non-2-yl)methyl]benzoyl}benzoic acid, C26H28N2O5, (I), 2-{4-[(3-butyl-1,4-dioxo-2,3-diazaspiro[4.4]non-2-yl)methyl]benzamido}benzoic acid, C26H29N3O5, (II), and 2-{4-[(3-butyl-1,4-dioxo-2,3-diazaspiro[4.4]non-2-yl)methyl]anilinocarbonyl}benzoic acid monohydrate, C26H29N3O5·H2O, (III). The aryl rings of (II) are almost coplanar, in contrast with compounds (I) and (III). The conformation of (II) is induced by an intramolecular N—H⋯O hydrogen bond between the amide and carboxylic acid groups. 相似文献
14.
Mitsunobu Doi Toshimasa Ishida Yoshio Katsuya Masahiro Sasaki Taizo Taniguchi Hiroshi Hasegawa Tsutomu Mimoto Yoshiaki Kiso 《Acta Crystallographica. Section C, Structural Chemistry》2001,57(11):1333-1335
Kynostatin {KNI-272; systematic name: 3-[3-benzyl-2-hydroxy-9-(isoquinolin-5-yloxy)-6-methylsulfanylmethyl-5,8-dioxo-4,7-diazanonanoyl]-N-tert-butyl-1,3-thiazolane-4-carboxamide}, a highly selective and potent HIV protease inhibitor containing allophenylnorstatin [(2S,3S)-3-amino-2-hydroxy-4-phenylbutyric acid], has been crystallized as the hydrate, C33H41N5O6S2·0.803H2O, from aqueous hexylene glycol. The observed disorder of the phenyl group in the structure is related to the mode of hydration. The backbone conformation of the molecule is twisted and the overall conformation of the free inhibitor is similar to that observed in its complex with HIV protease. 相似文献
15.
Ashok K. Varma Ashwini Nangia Gautam R. Desiraju Venkatachalam S. Giri Parasuraman Jaisankar 《Acta Crystallographica. Section C, Structural Chemistry》2001,57(1):97-99
3-Acetyl-1,6,7,12b-tetrahydroindolo[2,3-a]quinolizin-2(12H)-one, C17H16N2O2, consists of two symmetry-independent molecules and each forms a layered structure stabilized by N—H⃛O and C—H⃛O hydrogen bonds. In 3-acetyl-6,7-dihydroindolo[2,3-a]quinolizin-4(12H)-one monohydrate, C17H14N2O2·H2O, the structure is stabilized by O—H⃛O, N—H⃛O and C—H⃛O hydrogen bonds, with the ordered water molecule playing a crucial role in the self-assembly. Contribution from the weak interactions to the strong hydrogen-bonded network is a common feature in both structures. 相似文献
16.
Vladimir V. Chernyshev Ksenia A. Paseshnichenko Vadim A. Makarov Eduard J. Sonneveld Hendrik Schenk 《Acta Crystallographica. Section C, Structural Chemistry》2001,57(1):72-75
In order to correlate the reactivity and molecular structures of dithiocarbamates, the crystal structures of 6-dimethylamino-5-nitropyrimidin-4-yl N,N-diethyldithiocarbamate, C11H17N5O2S2, (Ia), and 6-methylamino-5-nitropyrimidin-4-yl N,N-diethyldithiocarbamate, C10H15N5O2S2, (Ib), and of the product of thermolysis of (Ib), namely 4-diethylamino-6-methylamino-5-nitropyrimidinium chloride monohydrate, C9H16N5O2+·Cl−·H2O, (II), have been determined from X-ray laboratory powder diffraction data. Conformational preferences in (Ia) and (Ib) were studied on the density functional theory (DFT) level. Deviation of the reaction centre of the molecule from planarity and breakage of the secondary S⃛O contact cause switching between two alternative pathways of thermolysis. 相似文献
17.
Yalçın Elerman Hülya Kara Keith Prout Ann Chippindale 《Acta Crystallographica. Section C, Structural Chemistry》2001,57(2):149-150
The title compound, μ-[1,3-bis(5-chloro-2-oxidobenzylideneamino)propan-2-olato(3−)]-O,N,O′:O′,N′,O′′-μ-(3,5-dimethylpyrazolato)-N:N′-dinickel(II), [Ni2(C17H13Cl2N2O3)(C5H7N2)], has crystallographic mirror symmetry. The Ni atoms in the dinuclear structure are linked symmetrically by the N atoms of the 3,5-dimethylpyrazole group and by the alkoxo O atom. Each NiII ion is coordinated by two N atoms and two O atoms, forming a square plane with trans-N2O2 geometry. 相似文献
18.
Pascale Lemoine Bernard Viossat 《Acta Crystallographica. Section C, Structural Chemistry》2001,57(11):1248-1250
The asymmetric unit of the title compound, [CuCl(C10H6NO2)(C14H12N2)], contains two monomeric copper molecules, A and B. Each Cu atom is coordinated to one 2,9-dimethyl-1,10-phenanthroline (neocuproine) ligand via both N atoms, to one isoquinoline-1-carboxylate anion (IQC−) via the N and one O atom, and to one Cl− anion. The environment of the Cu atom is approximately square pyramidal, with the apical position occupied by an N atom of neocuproine. In molecule A, the Cu atom is 0.301 (1) Å above the basal plane; this distance is 0.316 (1) Å in molecule B. The crystal packing is characterized by several hydrogen bonds. 相似文献
19.
Andrzej Gzella Maria D. Rozwadowska Agnieszka Sulima 《Acta Crystallographica. Section C, Structural Chemistry》2001,57(12):1454-1456
The structures of two racemic thiazolino[2,3-a]isoquinolinone S-oxides, i.e. 8,9-dimethoxy-2,3,5,6-tetrahydro-10bH-thiazolo[2,3-a]isoquinolin-3-one 1-oxide [C13H15NO4S, (IIa)] and 8,9-dimethoxy-10b-methyl-2,3,5,6-tetrahydro-10bH-thiazolo[2,3-a]isoquinolin-3-one 1-oxide [C14H17NO4S, (IIb)], are described. The thiazolinone ring in (IIa) exists in an envelope conformation, while in (IIb), it assumes a half-chair conformation. In (IIa) and (IIb), the six-membered heterocyclic ring adopts an envelope conformation. The O atom at sulfur is oriented in a pseudo-axial position, whereas the H atom in (IIa) and the methyl group in (IIb), linked to the stereogenic C centre, occupy a bisectional position with respect to the partially saturated pyridine ring and a pseudo-axial position with respect to the thiazolinone ring. In both structures, the S=O group and the substituent at the stereogenic C centre are trans with respect to one another. Intermolecular C—H⋯O hydrogen bonds are observed in the crystal lattice of (IIa) and (IIb). 相似文献
20.
Hong-Tao Zhang Ya-Qing Chen Li Xu Xiao-Zeng You 《Acta Crystallographica. Section C, Structural Chemistry》2003,59(9):m373-m375
The asymmetric unit of the title one-dimensional coordination polymer, [Ni(C7H3NO4)(C5H5N)(H2O)2]n, contains a quinolinate dianion, a nickel(II) ion, two water molecules and a pyridine molecule. The pyridine-2,3-dicarboxylate (quinolinate) ligands connect the nickel(II) ions in a head-to-tail fashion, resulting in the formation of a one-dimensional zigzag chain. Adjacent chains form pairs via an extensive network of hydrogen-bonding interactions. A weak C—H...O intermolecular hydrogen bond links neighboring pairs of chains, thus generating two-dimensional double-sheet layers that are stabilized viaπ–π-stacking interactions between adjacent quinolinate pyridyl rings. 相似文献