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1.
Zhiqiang Liu Qi Fang Wentao Yu Gang Xue Duxia Cao Minhua Jiang 《Acta Crystallographica. Section C, Structural Chemistry》2002,58(8):o445-o446
The title compound, 3‐[4‐(dimethylamino)phenyl]‐1‐(2‐hydroxyphenyl)prop‐2‐en‐1‐one, C17H17NO2, is a chalcone derivative substituted by 2′‐hydroxyl and 4′′‐dimethylamino groups. The crystal structure indicates that the aniline and hydroxyphenyl groups are nearly coplanar, with a dihedral angle of 10.32 (16)° between their phenyl rings. The molecular planarity of this substituted chalcone is strongly affected by the 2′‐hydroxyl group. 相似文献
2.
Design and Synthesis of 3‐Substituted‐thiazolyl‐2‐iminothiazolidin‐4‐ones as a New Class of Anticonvulsants 下载免费PDF全文
V. Alagarsamy M. Senthilraja V. Raja Solomon 《Journal of heterocyclic chemistry》2016,53(5):1635-1639
A new series of 3‐substituted‐thiazolyl‐2‐iminothiazolidin‐4‐ones were synthesized by nucleophilic substitution of p‐substituted‐thiazol‐2‐yl‐chloroacetamides with potassium thiocyanide by cyclization. The starting material p‐substituted‐thiazol‐2‐yl‐chloroacetamides were synthesized from p‐substituted‐thiazol‐2‐yl‐amines with chloroacetyl chloride, which in turn was prepared from one pot reaction of substituted aryl acetophenone and amino group of thiourea. The title compounds were investigated for their anticonvulsant activity. Among the tested compounds, compound 3‐(4‐(4‐fluorophenyl)thiazol‐2‐yl)‐2‐iminothiazolidin‐4‐one ( 16 ) emerged as the most active compound of the series, and it is moderately more potent than the reference standard diazepam. 相似文献
3.
Novel substituted derivatives of 3‐aryl‐5‐cyano‐6‐methylthiopyrimidine‐2, 4‐diones were synthesized by the reaction of ethyl 2‐cyano‐3,3′‐dimethylthioacrylate with arylureas in good yields. The structures of all title compounds were evaluated by elemental analyses and 1H NMR spectra and compound 2c was also confirmed by X‐ray diffraction. Hill reaction inhibitory activity of title compounds was assayed. 相似文献
4.
Alexander Gutirrez Braulio Insuasty Justo Cobo Christopher Glidewell 《Acta Crystallographica. Section C, Structural Chemistry》2011,67(1):o10-o12
The title compound, C16H14FNOS, crystallizes with Z′ = 2 in the space group P21/c. In one of the two independent molecules, the heterocyclic ring is effectively planar, but in the other molecule this ring adopts an envelope conformation. The molecules are weakly linked by two C—H...O hydrogen bonds to form C22(14) chains. Comparisons are made with some symmetrically substituted 2‐aryl‐3‐benzyl‐1,3‐thiazolidin‐4‐ones. 相似文献
5.
David Bevk Uroš Grošelj Anton Meden Jurij Svete Branko Stanovnik 《Helvetica chimica acta》2007,90(9):1737-1744
A simple and efficient synthesis of four new substituted pyrimidines, compounds 9a – d , from the title compound 3 is described. Conversion of 3 to methyl (E)‐3‐(dimethylamino)‐2‐(6‐methoxy‐2‐phenylpyrimidin‐4‐yl)prop‐2‐enoate ( 4 ), followed by condensation with various dinucleophiles according to the ‘enaminone methodology’, afforded the target compounds 9 in medium‐to‐good yields. 相似文献
6.
Peter Sawatzki Thomas Mikeska Martin Nieger Michael Bolte Thomas Kolter 《Acta Crystallographica. Section C, Structural Chemistry》2003,59(5):o225-o227
The title compound, C18H35NO4, is a new bioactive amphiphilic lipid with a cis‐substituted 1,3‐oxazolidin‐2‐one head group. In the crystal structure, the molecules form intercalating bilayers in which the oxazolidinone head groups are joined together by hydrogen bonds into chains. 相似文献
7.
Christophe M. L. Vande Velde Jan K. Baeke Herman J. Geise Frank Blockhuys 《Acta Crystallographica. Section C, Structural Chemistry》2005,61(5):o284-o287
The title compound, C30H34O8, crystallizes in the space group P with one‐half of a molecule in the asymmetric unit. A three‐dimensional network is generated by OCH3⋯π and CH⋯π interactions. The conformation of the C—C bond exocyclic to the central benzene ring is different from that of every other known derivative. A comparison of the geometry of the title molecule and of its solid‐state structure with other 2,4,6‐trimethoxy‐substituted PPV [i.e. poly(p‐phenylenevinylene)] oligomers, in particular the isopropoxy‐substituted compound, is provided. 相似文献
8.
Yoann Coquerel Aurlien Blanc Jean‐Pierre Deprs Andrew E. Greene Marie‐Thrse Averbuch‐Pouchot Christian Philouze Andr Durif 《Acta Crystallographica. Section C, Structural Chemistry》2000,56(12):1480-1481
The title compound, C12H10Cl4O2, has a pseudoasymmetric centre at the methyl‐substituted carbon and, in the solid state, a boat‐like conformation. 相似文献
9.
Maqsood Ahmed Sajida Noureen Philippe C. Gros Benoit Guillot Christian Jelsch 《Acta Crystallographica. Section C, Structural Chemistry》2011,67(8):o329-o333
The title compound, C16H16Br2O4S2, which is a precursor for the synthesis of oligothiophenes and their substituted homologues, was synthesized and its X‐ray crystal structure determined at 100 K. The experimental electron‐density parameters for the available atom types were transferred from the ELMAM2 database. The compound lies about an inversion centre, which coincides with the mid‐point of a C—C bond. The molecules in the crystal are linked by several types of weak interactions; the largest contact surfaces are for H...H and H...Br. 相似文献
10.
The title compound 2 was readily prepared by MCPBA oxidation of the sulfide 1. Thermal desulfonylation of 2 gave the sulfoxide‐substituted diene 3. The Diels‐Alder reactions of 3 with various dienophiles gave the cyclized products 4‐9 in good yields. The regiochemistry was found to be dominated by the phenylsulfinyl group, but could be reversed by the presence of a Lewis acid. Deprotonation of 2 by BuLi, followed by the reaction with alkyl halides, gave the substituted 2‐sulfolenes 10. A synthetic application of 10 was demonstrated by converting 10e to the bicyclic product 11. 相似文献
11.
Hans‐Georg Weinig Ulrich Koert Burkhard Ziemer 《Acta Crystallographica. Section C, Structural Chemistry》2000,56(5):e218-e218
The title compound, 2,3‐dimethoxy‐2,3‐dimethyl‐5,6,7,8‐tetrahydro‐4‐oxachroman, C12H22O4, was synthesized as a model compound for substituted diequatorial fixed vicinal trans‐cyclohexanediols. 相似文献
12.
Henry Insuasty Braulio Insuasty Edison Castro Justo Cobo Christopher Glidewell 《Acta Crystallographica. Section C, Structural Chemistry》2014,70(9):908-911
In the title compound, C15H12N4OS2, the bond distances in the fused heterocyclic system show evidence for aromatic‐type delocalization in the pyrazole ring with some bond fixation in the triazine ring. The thiophenyl substituent is slightly disordered over two sets of atomic sites having occupancies of 0.934 (4) and 0.066 (4). The non‐H atoms in the entire molecule are nearly coplanar, with the planes of the furanyl substituent and the major orientation of the thiophenyl substituent making dihedral angles of 5.72 (17) and 1.8 (3)°, respectively, with that of the fused ring system. Molecules are linked into centrosymmetric R22(10) dimers by C—H...O hydrogen bonds and these dimers are further linked into chains by a single π–π stacking interaction. Comparisons are made with some related 4,7‐diaryl‐2‐(ethylsulfanyl)pyrazolo[1,5‐a][1,3,5]triazines which contain variously substituted aryl groups in place of the furanyl and thiophenyl substituents in the title compound. 相似文献
13.
Hasan Tanak Ayşen Ağar Metin Yavuz 《International journal of quantum chemistry》2011,111(9):2123-2136
The Schiff base compound, 4‐[(2‐hydroxy‐3‐methylbenzylidene)amino]‐1,5‐dimethyl‐2‐phenyl‐1,2‐dihydro‐3H‐pyrazol‐3‐one, has been synthesized and characterized by IR, UV–vis, and X‐ray single‐crystal determination. Molecular geometry from X‐ray experiment of the title compound in the ground state have been compared using the density functional method (B3LYP) with 6‐31G(d,p) basis set. Calculated results show that density functional theory (DFT) can well reproduce the structure of the title compound. The energetic behavior of the title compound in solvent media has been examined using B3LYP method with the 6‐31G(d,p) basis set by applying the Onsager and the polarizable continuum model (PCM). The results obtained with these methods reveal that the PCM method provided more stable structure than Onsager's method. By using TD‐DFT method, electronic absorption spectra of the title compound have been predicted and a good agreement with the TD‐DFT method and the experimental one is determined. The predicted nonlinear optical properties of the title compound are much greater than ones of urea. In addition, DFT calculations of the title compound, molecular electrostatic potential and NBO analysis were performed at B3LYP/6‐31G(d,p) level of theory. © 2010 Wiley Periodicals, Inc. Int J Quantum Chem, 2011 相似文献
14.
The structures of the main products resulting from photocyclodimerization of the title compound 2 and of other 3‐methyl‐substituted ‘oxacyclohex‐2‐en‐1‐ones’ (=dihydropyranones) were determined by X‐ray crystallography. In connection, the 13C‐NMR chemical shifts of the cyclobutane C‐atoms of these dimers allow a clear differentiation between head‐to‐head and head‐to‐tail regioisomers, all structurally related to those of isophorone ( 1 ). 相似文献
15.
Viktor Kettmann Jan Svtlík Christoph Kratky 《Acta Crystallographica. Section C, Structural Chemistry》2001,57(5):590-592
The title compound, C14H11NO4, consists of a methoxy‐substituted coumarin skeleton fused to a 2‐methyl‐4‐pyridone ring. The ring system of the molecule is approximately planar and the methoxy group is roughly coplanar with the ring plane. The 4‐pyridone ring exists in a 4‐hydroxy tautomeric form and is stabilized by an intramolecular hydrogen bond between the O—H and C=O groups. Comparison of the results with those found for other structures containing the 4‐pyridone substructure reveals a substantial effect of the nature of the substituents bonded to the pyridine ring on the keto–enol tautomerism. 相似文献
16.
Clara S. B. Gomes Cludia A. Figueira Pedro T. Gomes M. Teresa Duarte 《Acta Crystallographica. Section C, Structural Chemistry》2008,64(6):o303-o305
In the title compound, C10H11N, the molecules assemble as pseudo‐dimers through π–π interactions, each dimer being rotated by about 90° with respect to its neighbours. The relative positioning of the dimers and C—H...π interactions give, when seen along a, a supramolecular zigzag arrangement. The compound contains a planar pyrroline ring and, as a whole, its molecular conformation is also planar, which represents the first example of a totally planar 2‐substituted 1‐pyrroline and the simplest ever reported by X‐ray diffraction. 相似文献
17.
The synthesis and spectroscopic properties of a Na+ complex with ligand 3-aminopyrazine-2-carboxylic acid were described. The resulting complex was characterized by elemental analysis, IR, UV-Vis, NMR spectroscopy and single crystal X-ray diffraction method. The title compound crystallizes in the triclinic system with space group . The crystalline structure of this compound consists of supramolecular architectures involving strong intramolecular N—H…O in pyrazine molecules and intermolecular O—H…N, O—H…O, and N—H…N hydrogen bonds between substituted pyrazine and water molecules. 相似文献
18.
Urmila H. Patel Chaitanya G. Dave Mukesh M. Jotani Hetal C. Shah 《Acta Crystallographica. Section C, Structural Chemistry》2002,58(3):o191-o192
The crystal structure of the title compound, C20H18N2O, reveals a distorted half‐chair conformation of the central tetrahydropyridine (THP) ring, with the cyano‐ and adjacent phenyl‐substituted C atoms displaced by 0.329 (1) and ?0.315 (1) Å, respectively, from the THP best plane. Steric interactions force the phenyl rings out of the THP plane by 49.21 (9) and 65.76 (5)°. The cyano moiety is coplanar with the THP plane. 相似文献
19.
Jesús Palenzuela Conde Mark R. J. Elsegood Karl S. Ryder 《Acta Crystallographica. Section C, Structural Chemistry》2004,60(3):o166-o168
The solid‐state structure of the title compound, C19H15NS2, is unusual among substituted thiophene/pyrrole derivatives in that the molecular packing is dominated by π–π interactions between the benzyl substituents. This may be due to the large torsion angles observed between adjacent heterocycles. Torsion angles between adjacent rings in polypyrrole and polythiophene conducting polymers are related to conjugation length and the conductivity properties of the polymer materials. The title compound crystallizes in space group P21/c with two molecules in the asymmetric unit, both of which exhibit disorder in one of their thiophene rings. 相似文献
20.
Paula Aulaskari Markku Ahlgrn Pirjo Vainiotalo Esko Pohjala 《Journal of heterocyclic chemistry》2000,37(1):87-93
New high yield preparation methods were developed for the pharmaceutically interesting compounds, 1‐benzyl‐, 1‐methyl‐, and 1H‐5‐[(2‐oxo‐2‐phenyl)ethyl]imidazoles 1a‐c , respectively. The title compounds were synthesized by four different methods using various starting materials. Two of the methods involved transformation reactions of the key intermediates, 1‐substituted‐5‐[(2‐nitro‐2‐phenyl)ethenyl]imidazoles 2a‐c and 1‐substituted‐5‐[(2‐nitro‐2‐phenyl)ethyl]imidazoles 3a‐c , while the other two utilized the oxidation of 1‐substituted‐5‐[(2‐hydroxy‐2‐phenyl)ethyl]imidazoles 4a‐c , with chromic oxide, and the umpolung reaction of benzaldehyde followed by a condensation reaction of the umpolung intermediate with imidazolecarboxaldehydes 6a‐c. 相似文献