共查询到20条相似文献,搜索用时 46 毫秒
1.
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
2.
Sanjay Sarkhel Prativa Srivastava Vishnu J. Ram Prakas R. Maulik Charlotte K. Broder Judith A. K. Howard 《Acta Crystallographica. Section C, Structural Chemistry》2000,56(3):e88-e89
The crystal structure of [2‐(4‐bromophenyl)‐4‐cyano‐5‐ferrocenylpyrazolo[2,3‐a]pyridin‐7‐yl]acetonitrile, C26H17N4FeBr or [Fe(C5H5)(C21H12BrN4)], shows that the pyrazolopyridine ring system (PP), the bromophenyl ring (BP) and the cyclopentadiene ring (Cp) are nearly planar. The PP ring system is twisted out of the plane of the BP and Cp rings by about 20°. 相似文献
3.
Jarno Kansikas Kaija Sipil 《Acta Crystallographica. Section C, Structural Chemistry》2000,56(11):1383-1385
In the synthesis of 1‐phenyl‐2‐phenylthio‐2‐(tetrahydropyran‐2‐ylthio)ethanol, C19H22O2S2, four diastereoisomers are formed. Two non‐centrosymmetric enantiomeric forms which crystallize in space groups P212121 and Pna21 are presented. The former has an intramolecular hydrogen bond between the hydroxyl group and the O atom of the tetrahydropyran ring. In the latter isomer, the hydroxyl group forms an intermolecular hydrogen bond to the O atom of the tetrahydropyranyl group of a neighbouring molecule, joining the molecules into chains in the c‐axis direction; the O?O distances are 2.962 (4) and 2.764 (3) Å, respectively. The tetrahydropyran rings are in chair conformations in both isomers and the S side chain has an equatorial orientation in the former, but an axial orientation in the latter molecule. 相似文献
4.
A. Subbiah Pandi D. Velmurugan S. Shanmuga Sundara Raj Hoong‐Kun Fun P. R. Seshadri D. Thirumalai 《Acta Crystallographica. Section C, Structural Chemistry》2001,57(7):821-824
10‐(4‐Fluorophenyl)‐3,3,6,6,9‐pentamethyl‐3,4,6,7,9,10‐hexahydroacridine‐1,8(2H,5H)‐dione, C24H28FNO2, (I), crystallizes with two crystallographically independent molecules (which differ slightly in conformation), while 10‐(4‐fluorophenyl)‐9‐propyl‐3,3,6,6‐tetramethyl‐3,4,6,7,9,10‐hexahydroacridine‐1,8(2H,5H)‐dione, C26H32FNO2, (II), crystallizes with one molecule per asymmetric unit. In both structures, the central ring in the acridine moiety is in a sofa conformation, while the outer rings adopt intermediate half‐chair/sofa conformations. The central pyridine ring is orthogonal to the substituted phenyl ring. In both structures, the packing of the crystal is stabilized by C—H?O intermolecular hydrogen bonds. 相似文献
5.
Neil M. Boag Kathleen M. Coward Anthony C. Jones Martyn E. Pemble J. Robin Thompson 《Acta Crystallographica. Section C, Structural Chemistry》2000,56(12):1438-1439
The hydrolysis product [Ga2(C3H7)4(OH)2]·C14H32N4, derived from the tetrakis(triisopropylgallium)–1,4,8,11‐tetramethyl‐1,4,8,11‐tetraazacyclotetradecane (1/1) adduct, consists of a centrosymmetric [iPr2Ga(μ‐OH)]2 unit hydrogen bonded through the hydroxyl group to a nitrogen on an adjacent centrosymmetric 1,4,8,11‐tetramethyl‐1,4,8,11‐tetraazacyclotetradecane molecule, resulting in the generation of a molecular chain through the crystal. 相似文献
6.
Canan Kazak Veysel T. Yilmaz Suleyman Servi Murat Koca Frank W. Heinemann 《Acta Crystallographica. Section C, Structural Chemistry》2005,61(6):o348-o350
The title compounds, 1,3‐dibenzoylimidazolidine‐2‐thione, C17H14N2O2S, (I), and 1,3‐dibenzoyl‐3,4,5,6‐tetrahydropyrimidine‐2(1H)‐thione, C18H16N2O2S, (II), were obtained from the reactions of imidazolidine‐2‐thione and 1,4,5,6‐tetrahydropyrimidine‐2‐thiol, respectively, with benzoyl chloride. Compounds (I) and (II) contain, respectively, imidazolidinethione [C=S = 1.6509 (14) Å] and pyrimidinethione [C=S = 1.6918 (19) Å] moieties bonded to two benzoyl rings. The molecules of (I) exhibit C2 symmetry, the C=S bond lying along the twofold rotation axis, while the molecules of (II) have mirror symmetry (Cs). The imidazolidine ring in (I) is essentially planar, while the pyrimidine ring in (II) adopts a boat conformation. Molecules of (I) are linked by weak intermolecular C—H⋯O interactions, while molecules of (II) are held together by van der Waals interactions. 相似文献
7.
B. Sivakumar K. SethuSankar U. P. Senthil Kumar R. Jeyaraman D. Velmurugan 《Acta Crystallographica. Section C, Structural Chemistry》2003,59(3):o153-o155
The title compound, C24H19N3O, crystallizes in the centrosymmetric space group P21/a with one molecule in the asymmetric unit. The tetrahydropyridine ring has a boat conformation. The dihedral angle between the fused pyridine rings is 16.2 (1)°. The equatorial and axial orientations of the two phenyl groups with respect to the tetrahydropyridine ring are confirmed. The nitroso group is coplanar with the attached C—N—C group. The interplanar angle formed between the fused tetrahydropyridine and benzene planes is 13.4 (1)°. The crystal packing is stabilized by an intermolecular C—H⃛O hydrogen bond, which forms a C(9) graph‐set chain running along the [001] direction. 相似文献
8.
A. R. Choudhury K. Nagarajan T. N. Guru Row 《Acta Crystallographica. Section C, Structural Chemistry》2004,60(3):o219-o222
The crystal and molecular structures of the three 4‐ketotetrahydroindoles 2‐(4‐chlorophenyl)‐1‐(4‐fluorophenyl)‐6,6‐dimethyl‐4,5,6,7‐tetrahydro‐1H‐indol‐4‐one (C22H19ClFNO), (I), 1‐(4‐fluorophenyl)‐2‐(4‐methoxyphenyl)‐6,6‐dimethyl‐4,5,6,7‐tetrahydro‐1H‐indol‐4‐one (C23H22FNO2), (II), and 6,6‐dimethyl‐1,2‐diphenyl‐4,5,6,7‐tetrahydro‐1H‐indol‐4‐one (C22H21NO), (III), have been determined via single‐crystal X‐ray diffraction in order to study the intermolecular interactions therein. All three structures are stabilized via intermolecular C—H⋯O and C—H⋯π interactions, generating different molecular motifs. 相似文献
9.
Shaoming Duan Ronald J. Baker John Masnovi 《Acta Crystallographica. Section C, Structural Chemistry》2000,56(1):99-101
The structure of 9‐phenyl‐3,4,4a,9a‐tetrahydrotriptycene, C26H22, (I), exhibits regiochemistry consistent with a stepwise mechanism for its formation from photocycloaddition of 1,3‐cyclohexadiene and 9‐phenylanthracene. Bond distances involving the bridgehead C atoms are similar in (I) and the hydrogenated derivative, 9‐phenyl‐1,2,3,4,4a,9a‐hexahydrotriptycene, C26H24, (II), with bonds to the quaternary‐C atoms exhibiting significant elongation [1.581 (2) Å in (I) and 1.585 (2) Å in (II)]. The molecular geometry precludes significant σ–π overlap between the phenyl groups and the interannular bonds in both compounds, indicating that the origin of the bond lengthening is steric in nature. 相似文献
10.
Markus Pietsch Martin Nieger Michael Gütschow 《Acta Crystallographica. Section C, Structural Chemistry》2007,63(3):o147-o151
The title compounds, tert‐butyl 6‐benzyl‐2‐(3,3‐diethylureido)‐4,5,6,7‐tetrahydrothieno[2,3‐c]pyridine‐3‐carboxylate, C24H33N3O3S, (I), 7‐benzyl‐2‐diethylamino‐5,6,7,8‐tetrahydro‐3‐oxa‐9‐thia‐1,7‐diazafluoren‐4‐one, C20H23N3O2S, (II), and N‐(7‐benzyl‐4‐oxo‐5,6,7,8‐tetrahydro‐4H‐3,9‐dithia‐1,7‐diazafluoren‐2‐yl)benzamide, C23H19N3O2S2, (III), form monoclinic crystal systems. In (I) and (II), the molecules are linked into a three‐dimensional framework by weak intermolecular C—H⋯O=C hydrogen bonds, whereas in (III) stronger intermolecular N—H⋯O=C interactions are observed. The conformation of (I) is further stabilized by an intramolecular N—H⋯O=C hydrogen bond, which effects the planarity of the ureidothiophenecarboxylate moiety. 相似文献
11.
Andrzej Gzella Danuta Brzda ukasz Koroniak Maria D. Rozwadowska 《Acta Crystallographica. Section C, Structural Chemistry》2002,58(8):o503-o506
In the two title optically active tetrahydroisoquinoline derivatives, namely 3‐hydroxymethyl‐4‐phenyl‐1,2,3,4‐tetrahydroisoquinolin‐2‐ium bromide methanol hemisolvate, C16H18NO+·Br?·0.5CH3OH, (IIb), and 2‐formyl‐3‐hydroxymethyl‐4‐phenyl‐1,2,3,4‐tetrahydroisoquinoline, C17H17NO2, (III), the absolute configurations have been confirmed as 3R,4R by structure refinement using Bijvoet‐pair reflections. The hydroxymethyl and phenyl groups in (IIb) are oriented in equatorial and pseudo‐equatorial positions, respectively, whereas in (III), the corresponding groups are in axial and pseudo‐axial positions, respectively; the hydroxymethyl and phenyl groups are trans with respect to one another in both structures. The heterocyclic rings in (IIb) and (III) adopt envelope conformations inverted with respect to each other. In both structures, the molecules are linked through hydrogen bonds. 相似文献
12.
Margarita Ortiz‐Marciales Melvin De Jesús Eduvigis Gonzlez Raphael G. Raptis Peter Baran 《Acta Crystallographica. Section C, Structural Chemistry》2004,60(3):o173-o175
The reaction of (S)‐α,α‐diphenylprolinol with an excess of borane–tetrahydrofuran complex yields a stable crystalline material with the composition C34H38B2N2O2, which features a borane adduct of a spirocyclic structure with two oxazaborolidine rings joined by a central tetrahedral B atom. This dimeric oxazaborolidine complex, viz. 3,3,3′,3′‐tetraphenyl‐1,1′‐spirobi(3a,4,5,6‐tetrahydro‐3H‐pyrrolo[1,2‐c][1,3,2]oxazaborole)–7‐borane, is the dominant product under various reaction conditions; its crystal structure is consistent with 11B, 1H and 13C NMR and IR analyses. 相似文献
13.
K. Ravikumar M. Mahesh V. V. Narayana Reddy 《Acta Crystallographica. Section C, Structural Chemistry》2004,60(12):o887-o889
The structures of two diastereoisomers of 9‐chloro‐8‐fluoro‐4‐phenyl‐2,3,3a,4,5,9b‐hexahydrofuro[3,2‐c]quinoline, C17H15ClFNO, are very similar. The orientation of the furan ring, as a result of its fusion to the quinoline nucleus, constitutes the significant difference between the two structures. The dihedral angles between the furan and phenyl rings are 73.4 (1) and 63.8 (1)°. 相似文献
14.
Intermolecular stacking in pyrazolo[3,4‐d]pyrimidine‐based pentamethylene‐linked flexible molecules
Kamlakar Avasthi Sheikh M. Farooq Ashish K. Tewari Ashoke Sharon Prakas R. Maulik 《Acta Crystallographica. Section C, Structural Chemistry》2003,59(1):o42-o45
The crystal structures of 1‐{5‐[4,6‐bis(methylsulfanyl)‐2H‐pyrazolo[3,4‐d]pyrimidin‐2‐yl]pentyl}‐6‐methylsulfanyl‐4‐(pyrrolidin‐1‐yl)‐1H‐pyrazolo[3,4‐d]pyrimidine, C22H29N9S3, and 6‐methylsulfanyl‐1‐{5‐[6‐methylsulfanyl‐4‐(pyrrolidin‐1‐yl)‐2H‐pyrazolo[3,4‐d]pyrimidin‐2‐yl]pentyl}‐4‐(pyrrolidin‐1‐yl)‐1H‐pyrazolo[3,4‐d]pyrimidine, C25H34N10S2, which differ in having either a pyrrolidine substituent or a methylsulfanyl group, show intermolecular stacking due to aromatic π–π interactions between the pyrazolo[3,4‐d]pyrimidine rings. 相似文献
15.
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
16.
A. Subbiah Pandi V. Rajakannan D. Velmurugan Masood Parvez Moon‐Jib Kim A. Senthilvelan S. Narasinga Rao 《Acta Crystallographica. Section C, Structural Chemistry》2002,58(3):o164-o167
N‐(2‐Chlorobenzyl)‐1,2,3,4‐tetrahydroisoquinoline‐1,3‐dione, C16H12ClNO2, crystallizes in P21/n with three crystallographically independent molecules in the asymmetric unit, which differ slightly in conformation, N‐(2‐bromo‐4‐methylphenyl)‐1,2,3,4‐tetrahydroisoquinoline‐1,3‐dione, C16H12BrNO2, crystallizes in P21/n with one molecule in the asymmetric unit andN‐(2,3‐dichlorophenyl)‐1,2,3,4‐tetrahydroisoquinoline‐1,3‐dione, C15H9Cl2NO2, crystallizes in P21/c with one molecule in the asymmetric unit. In all three structures, the heterocyclic rings adopt approximately planar conformations. The pyridine rings are orthogonal to the substituted phenyl rings. In all three structures, the crystal packing is stabilized by intermolecular C—H?O hydrogen bonds. 相似文献
17.
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
18.
Kai Sun Mike S. Dadachov Tony Conradsson Xiaodong Zou 《Acta Crystallographica. Section C, Structural Chemistry》2000,56(9):1092-1094
A new three‐dimensional open‐framework germanate, namely ethylenediamine bis(ethylenediammonium) tetrahydroxooctadecaoxononagermanate, (C2H8N2)(C2H10N2)2[Ge9O18(OH)4], has been synthesized hydrothermally and its structure determined by single‐crystal X‐ray diffraction. The framework is built of [Ge9O22(OH)4] units formed by four‐, five‐ and six‐oxygen‐coordinated germanium and templated by ethylenediamine. Three types of intersecting channels are formed in the framework, one by eight‐membered rings running along the b axis and the other two by ten‐membered rings running parallel to the a and c axes, respectively. 相似文献
19.
Tullio Pilati Gianluigi Casalone 《Acta Crystallographica. Section C, Structural Chemistry》2002,58(3):o178-o180
The title diastereoisomers, methyl 5‐(S)‐[2‐(S)‐methoxycarbonyl)‐2,3,4,5‐tetrahydropyrrol‐1‐ylcarbonyl]‐1‐(4‐methylphenyl)‐4,5‐dihydropyrazole‐3‐carboxylate and methyl 5‐(S)‐[2‐(R)‐methoxycarbonyl)‐2,3,4,5‐tetrahydropyrrol‐1‐ylcarbonyl]‐1‐(4‐methylphenyl)‐4,5‐dihydropyrazole‐3‐carboxylate, both C19H23N3O5, have been studied in two crystalline forms. The first form, methyl 5‐(S)‐[2‐(S)‐methoxycarbonyl)‐2,3,4,5‐tetrahydropyrrol‐1‐ylcarbonyl]‐1‐(4‐methylphenyl)‐4,5‐dihydropyrazole‐3‐carboxylate–methyl 5‐(S)‐[2‐(R)‐methoxycarbonyl)‐2,3,4,5‐tetrahydropyrrol‐1‐ylcarbonyl]‐1‐(4‐methylphenyl)‐4,5‐dihydropyrazole‐3‐carboxylate (1/1), 2(S),5(S)‐C19H23N3O5·2(R),5(S)‐C19H23N3O5, contains both S,S and S,R isomers, while the second, methyl 5‐(S)‐[2‐(S)‐methoxycarbonyl)‐2,3,4,5‐tetrahydropyrrol‐1‐ylcarbonyl]‐1‐(4‐methylphenyl)‐4,5‐dihydropyrazole‐3‐carboxylate, 2(S),5(S)‐C19H23N3O5, is the pure S,S isomer. The S,S isomers in the two structures show very similar geometries, the maximum difference being about 15° on one torsion angle. The differences between the S,S and S,R isomers, apart from those due to the inversion of one chiral centre, are more remarkable, and are partially due to a possible rotational disorder of the 2‐(methoxycarbonyl)tetrahydropyrrole group. 相似文献
20.
Arzu
zek idem Albayrak Mustafa Odabaolu Orhan Büyükgüngr 《Acta Crystallographica. Section C, Structural Chemistry》2007,63(3):o177-o180
The title compounds, (E)‐2‐[(2‐bromophenyl)iminomethyl]‐4‐methoxyphenol, C14H12BrNO2, (I), (E)‐2‐[(3‐bromophenyl)iminomethyl]‐4‐methoxyphenol, C14H12BrNO2, (II), and (E)‐2‐[(4‐bromophenyl)iminomethyl]‐4‐methoxyphenol, C14H12BrNO2, (III), adopt the phenol–imine tautomeric form. In all three structures, there are strong intramolecular O—H⋯N hydrogen bonds. Compound (I) has strong intermolecular hydrogen bonds, while compound (III) has weak intermolecular hydrogen bonds. In addition to these intermolecular interactions, C—H⋯π interactions in (I) and (III), and π–π interactions in (I), play roles in the crystal packing. The dihedral angles between the aromatic rings are 15.34 (12), 6.1 (3) and 39.2 (14)° for (I), (II) and (III), respectively. 相似文献