共查询到20条相似文献,搜索用时 15 毫秒
1.
Ricaurte Rodríguez Manuel Nogueras Justo Cobo Christopher Glidewell 《Acta Crystallographica. Section C, Structural Chemistry》2009,65(9):o441-o443
The pyrimidinone ring in the title compound, C12H13N5O3, is effectively planar, despite the presence of five substituents. The bond distances provide evidence for significant polarization of the electronic structure, with charge separation, and the molecules are linked into sheets by a combination of N—H...O and N—H...π(arene) hydrogen bonds. Comparisons are made with the molecular and supramolecular structures of the precursor compound 2‐amino‐6‐[methyl(phenyl)amino]‐5‐nitropyrimidin‐4(3H)‐one. 相似文献
2.
Edwar Corts Rodrigo Abonía Justo Cobo Christopher Glidewell 《Acta Crystallographica. Section C, Structural Chemistry》2013,69(1):77-81
In methyl 4‐(4‐chloroanilino)‐3‐nitrobenzoate, C14H11ClN2O4, (I), there is an intramolecular N—H...O hydrogen bond and the intramolecular distances provide evidence for electronic polarization of the o‐quinonoid type. The molecules are linked into sheets built from N—H...O, C—H...O and C—H...π(arene) hydrogen bonds, together with an aromatic π–π stacking interaction. The molecules of methyl 1‐benzyl‐2‐(4‐chlorophenyl)‐1H‐benzimidazole‐5‐carboxylate, C22H17ClN2O2, (II), are also linked into sheets, this time by a combination of C—H...π(arene) hydrogen bonds and aromatic π–π stacking interactions. 相似文献
3.
Jaime Portilla Ina Ontiveros Justo Cobo Christopher Glidewell 《Acta Crystallographica. Section C, Structural Chemistry》2013,69(2):172-174
The molecular skeleton of the title compound, C11H9F3N4O2, is almost planar and exhibits a polarized (charge‐separated) electronic structure in the nitroaniline portion. Molecules are linked by N—H...N and C—H...O hydrogen bonds to form a chain in which centrosymmetric R22(6) and R22(16) rings alternate. 相似文献
4.
Ricaurte Rodríguez Justo Cobo Manuel Nogueras John N. Low Christopher Glidewell 《Acta Crystallographica. Section C, Structural Chemistry》2007,63(12):o697-o700
The molecular dimensions of both 2‐amino‐6‐(N‐methylanilino)pyrimidin‐4(3H)‐one, C11H12N4O, (I), and 2‐amino‐6‐(N‐methylanilino)‐5‐nitropyrimidin‐4(3H)‐one, C11H11N5O3, (II), are consistent with considerable polarization of the molecular–electronic structures. The molecules of (I) are linked into a three‐dimensional framework by a combination of one N—H...N hydrogen bond, two independent N—H...O hydrogen bonds and one C—H...π(arene) hydrogen bond. The molecules of (II) are linked into ribbons containing three types of edge‐fused ring by the combination of two independent three‐centre N—H...(O)2 hydrogen bonds. 相似文献
5.
Jairo Quiroga Jaime Portilla John N. Low Justo Cobo Christopher Glidewell 《Acta Crystallographica. Section C, Structural Chemistry》2008,64(2):o76-o79
The molecules of 5‐amino‐1‐(4‐methoxybenzoyl)‐3‐methylpyrazole, C12H13N3O2, (I), and 5‐amino‐3‐methyl‐1‐(2‐nitrobenzoyl)pyrazole, C11H10N4O3, (II), both contain intramolecular N—H...O hydrogen bonds. The molecules of (I) are linked into a chain of rings by a combination of N—H...N and N—H...π(arene) hydrogen bonds, while those of (II) are linked into a three‐dimensional framework structure by N—H...N and C—H...O hydrogen bonds. 相似文献
6.
Yavuz Kysal amil Ik Meri Kksal Hakk Erdgan Nesrin Gokhan 《Acta Crystallographica. Section C, Structural Chemistry》2004,60(4):o232-o234
The title compounds, both C19H20FN3O2, contain essentially planar benzoxazolinone ring systems, within which the C—N bond distances and angles do not differ significantly between the two compounds. In both cases, the piperazine ring adopts an almost perfect chair conformation and the benzoxazolinone ring system lies nearly perpendicular to it. The structures contain intermolecular C—H⋯O contacts, and the interactions between the benzoxazolinone and fluorophenylpiperazine portions of the molecules are segregated. 相似文献
7.
Jairo Quiroga Jaime Glvez Justo Cobo Christopher Glidewell 《Acta Crystallographica. Section C, Structural Chemistry》2013,69(8):915-919
In the molecules of both methyl (1RS,3SR,3aRS,6aSR)‐1‐methyl‐3‐(3‐methyl‐1‐phenyl‐1H‐pyrazol‐4‐yl)‐4,6‐dioxo‐5‐phenyloctahydropyrrolo[3,4‐c]pyrrole‐1‐carboxylate, C25H24N4O4, (I), and methyl (1RS,3SR,3aRS,6aSR)‐5‐(4‐chlorophenyl)‐1‐methyl‐3‐(3‐methyl‐1‐phenyl‐1H‐pyrazol‐4‐yl)‐4,6‐dioxooctahydropyrrolo[3,4‐c]pyrrole‐1‐carboxylate, C25H23ClN4O4, (II), the two rings of the pyrrolopyrrole fragment are both nonplanar, with conformations close to half‐chair forms. The overall conformations of the molecules of (I) and (II) are very similar, apart from the orientation of the ester function. The molecules of (I) are linked into sheets by a combination of an N—H...π(pyrrole) hydrogen bond and three independent C—H...O hydrogen bonds. The molecules of (II) are also linked into sheets, which are generated by a combination of an N—H...N hydrogen bond and two independent C—H...O hydrogen bonds, weakly augmented by a C—H...π(arene) hydrogen bond. 相似文献
8.
Jean‐Marie Coustard Ronan Le Toquin Roland Leo Werner Paulus Alain Cousson 《Acta Crystallographica. Section C, Structural Chemistry》2001,57(7):815-816
The cation of the title compound, C12H15N2O+·CF3SO3?, exists as an E‐configured hydroxyimino derivative conjugated with a nearly planar iminium system. The twist angle between the phenyl ring and the oxime group is 72.2 (2)°. An O—H?O hydrogen bond links the oxime group of the cation to the anion. 相似文献
9.
Caroline Charlier Bernadette Norberg Laurence Goossens Jean‐Pierre Hnichart Franois Durant 《Acta Crystallographica. Section C, Structural Chemistry》2004,60(9):o648-o652
Three related compounds containing a pyrazole moiety with vicinal phenyl rings featuring a methylsulfonyl substituent are described, namely 3‐methyl‐1‐[4‐(methylsulfonyl)phenyl]‐5‐phenyl‐1H‐pyrazole, C17H16N2O2S, ethyl 1‐[4‐(methylsulfonyl)phenyl]‐5‐phenyl‐1H‐pyrazole‐3‐carboxylate, C19H18N2O4S, and 1‐[4‐(methylsulfonyl)phenyl]‐3‐[3‐(morpholino)phenoxymethyl]‐5‐phenyl‐1H‐pyrazole, C27H27N3O4S. The design of these compounds was based on celecoxib, a selective cyclooxygenase‐2 (COX‐2) inhibitor, in order to study the influence of various substituents on COX‐2 and 5‐lipoxygenase (5‐LOX) inhibition. 相似文献
10.
Hua‐Ming Huang Ying Ding Pei‐Li Chen Ji‐Ben Meng 《Acta Crystallographica. Section C, Structural Chemistry》2004,60(10):o709-o710
The substituent methoxy group at the phenyl ortho position in the title compound, C27H22O3, has an insignificant effect on the length of the Csp3—O bond and on the non‐planarity of the pyran ring. The cause of the changes in the photochemical properties is discussed. 相似文献
11.
I. I. Ponomarev A. Yu. Kovalevsky 《Acta Crystallographica. Section C, Structural Chemistry》2000,56(2):260-262
Each of the three title compounds, namely 6,6′‐methylenebis(2‐methyl‐4H‐3,1‐benzoxazin‐4‐one), C19H14N2O4, 6,6′‐methylenebis(2‐trifluoromethyl‐4H‐3,1‐benzoxazin‐4‐one), C19H8F3N2O4, and 6,6′‐bi(2‐trifluoromethyl‐4H‐3,1‐benzoxazin‐4‐one), C18H6F6N2O4, contains two planar benzoxazinone fragments. In the first two compounds, these planes are virtually perpendicular to each other, while the third compound is planar overall. The electronic effects of the substituent groups on the oxazine moiety result in distortion of the bond angles at the C atoms of the C=O and C=N bonds, and in redistribution of electronic density in the oxazine rings. The latter leads to different bond lengths within this ring in the three molecules. All the molecules form stacks in their crystals with distances of 3.2–3.6 Å between adjacent molecules in a stack. 相似文献
12.
Khaled R. A. Abdellatif Morshed A. Chowdhury Edward E. Knaus 《Journal of heterocyclic chemistry》2008,45(6):1707-1710
A regiospecific cyclization‐dehydration reaction of a 1‐[(4‐(N‐alkyl‐N‐(tert‐butyloxycarbony)amino)‐phenyl]‐4,4,4‐trifluorobutane‐1,3‐done with a 4‐aminosulfonyl‐, or 4‐methylsulfonyl‐, phenylhydrazine hydrochloride in refluxing ethanol proceeded with simultaneous loss of the N‐tert‐butyloxycarbonyl protecting group to afford a group of 1‐(4‐methanesulfonylphenyl or 4‐aminosulfonylphenyl)‐5‐[4‐(N‐alkylaminophenyl)]‐3‐(trifluoromethyl)‐11H‐pyrazoles(6). Subsequent reaction of the pyrazole 6 (R1 = R2 = Me) with nitric oxide (40 psi) proceeded via a N‐methylamino‐N‐diazen‐1‐ium‐1,2‐diolate intermediate that undergoes protonation of the more basic diazen‐1‐ium‐1,2‐diolate N2‐nitrogen and then loss of a nitroxyl (HNO) species to furnish the N‐nitroso product 7. 相似文献
13.
John Nicolson Low Justo Cobo Braulio Insuasty Manuel Nogueras Angela Salcedo Adolfo Snchez 《Acta Crystallographica. Section C, Structural Chemistry》2002,58(2):o125-o128
The title compounds, 2‐(4‐bromophenyl)‐1,2‐dihydropyrimido[1,2‐a]benzimidazol‐4‐(3H)‐one, C16H12BrN3O, (IVa), and 4‐(4‐methylphenyl)‐3,4‐dihydropyrimido[1,2‐a]benzimidazol‐2‐(1H)‐one, C17H15N3O, (Vb), both form R(8) centrosymmetric dimers via N—H?N hydrogen bonds. The N?N distance is 2.943 (3) Å for (IVa) and 2.8481 (16) Å for (Vb), with the corresponding N—H?N angles being 129 and 167°, respectively. However, in other respects, the supramolecular structures of the two compounds differ. Both compounds contain different C—H?π interactions, in which the C—H?π(centroid) distances are 2.59 and 2.47 Å for (IVa) and (Vb), respectively (the latter being a short distance), with C—H?π(centroid) angles of 158 and 159°, respectively. The supramolecular structures also differ, with a short Br?O distance of 3.117 (2) Å in bromo derivative (IVa), and a C—H?O interaction with a C?O distance of 3.2561 (19) Å and a C—H?O angle of 127° in tolyl system (Vb). The dihydropyrimido part of (Vb) is disordered, with a ratio of the major and minor components of 0.9:0.1. The disorder consists of two non‐interchangeable envelope conformers, each with an equatorial tolyl group and an axial methine H atom. 相似文献
14.
Anwar Usman Ibrahim Abdul Razak Hoong‐Kun Fun Suchada Chantrapromma Yan Zhang Jian‐Hua Xu 《Acta Crystallographica. Section C, Structural Chemistry》2002,58(4):o239-o241
The crystal of the title compound, C20H17NO4, which was used for collecting intensity data was twinned. Each of the two crystallographically independent molecules in the asymmetric unit has a planar indole moiety perpendicular to a planar oxopropyl moiety. The distribution of the bonds at the central C atom joining the oxopropyl, phenyl and indole substituents is also planar. The packing is stabilized by intermolecular C—H?O interactions, as well as by dipole–dipole and van der Waals interactions. 相似文献
15.
Kazuhiro Kobayashi Kenichi Hashimoto Hiroo Hashimoto Hideaki Kondo Hisatoshi Konishi 《Helvetica chimica acta》2011,94(7):1277-1282
A novel method is reported for the synthesis of 9,9‐disubstituted 9H‐pyrrolo[1,2‐a]indoles. Cyclization of 1‐[2‐(1‐aryl(or methyl)ethenyl)phenyl]‐1H‐pyrroles, which can be easily prepared from 2‐(1‐aryl(or methyl)ethenyl)anilines, proceeds smoothly, in general, at 0° in the presence of a catalytic (or an equimolar) amount of HI in MeCN to provide the desired products. 相似文献
16.
Giuseppe Bruno Francesco Nicol Archimede Rotondo Francesco Foti Francesco Risitano Giovanni Grassi Cristina Bilardo 《Acta Crystallographica. Section C, Structural Chemistry》2001,57(4):493-494
The crystal structure of the title compound, C17H10O3, is the first example of a furocoumarin containing three fused rings. The tricyclic furocoumarin fragment is perfectly planar. The phenyl substituent forms a dihedral angle of 39.52 (8)° with the plane of the tricyclic system. The crystal packing involves centrosymmetric dimers interconnected by strong π‐interactions between their furo[3,2‐c]coumarin fragments [at distances of 3.42 (4) Å]. 相似文献
17.
Mohamed El Kodadi Abdelkrim Ramdani Malek Fouad Driss Eddike Monique Tillard Claude Belin 《Acta Crystallographica. Section C, Structural Chemistry》2005,61(12):o735-o737
The crystal structure of the title compound, C18H23N5O·H2O, shows molecules containing a phenol group linked perpendicularly to a roughly planar fragment comprising two pyrazole rings. Molecules are stacked perpendicular to the [101] direction, with their phenol groups disposed alternately. The molecular packing in the crystal is stabilized by hydrogen bonding involving water molecules. 相似文献
18.
Isuru R. Kumarasinghe Victor J. Hruby Gary S. Nichol 《Acta Crystallographica. Section C, Structural Chemistry》2009,65(4):o163-o166
The synthesis of 3‐[5‐(4‐chlorophenyl)‐1‐(4‐methoxyphenyl)‐1H‐pyrazol‐3‐yl]propionic acid, C19H17ClN2O3, (I), and its corresponding methyl ester, methyl 3‐[5‐(4‐chlorophenyl)‐1‐(4‐methoxyphenyl)‐1H‐pyrazol‐3‐yl]propionate, C20H19ClN2O3, (II), is regiospecific. However, correct identification of the regioisomer formed by spectroscopic techniques is not trivial and single‐crystal X‐ray analysis provided the only means of unambiguous structure determination. Compound (I) crystallizes with Z′ = 2. The propionic acid groups of the two crystallographically unique molecules form a hydrogen‐bonded dimer, as is typical of carboxylic acid groups in the solid state. Conformational differences between the methoxybenzene and pyrazole rings give rise to two unique molecules. The structure of (II) features just one molecule in the asymmetric unit and the crystal packing makes greater use than (I) of weak C—H...A interactions, despite the lack of any functional groups for classical hydrogen bonding. 相似文献
19.
Mohamed A. Saleh Yehia A. Hafez Foad E. Abdel‐Hay Wagdy I. Gad 《Journal of heterocyclic chemistry》2003,40(6):973-978
The reaction of 3‐N‐(2‐mercapto‐4‐oxo‐4H‐quinazolin‐3‐yl)acetamide ( 1 ) with hydrazine hydrate yielded 3‐amino‐2‐methyl‐3H‐[1,2,4]triazolo[5,1‐b]quinazolin‐9‐one ( 2 ). The reaction of 2 with o‐chlorobenzaldehyde and 2‐hydroxy‐naphthaldehyde gave the corresponding 3‐arylidene amino derivatives 3 and 4 , respectively. Condensation of 2 with 1‐nitroso‐2‐naphthol afforded the corresponding 3‐(2‐hydroxy‐naphthalen‐1‐yl‐diazenyl)‐2‐methyl‐3H‐[1,2,4]triazolo[5,1‐b]quinazolin‐9‐one ( 5 ), which on subsequent reduction by SnCl2 and HCl gave the hydrazino derivative 6. Reaction of 2 with phenyl isothiocyanate in refluxing ethanol yielded thiourea derivative 7. Ring closure of 7 subsequently cyclized on refluxing with phencyl bromide, oxalyl dichloride and chloroacetic acid afforded the corresponding thiazolidine derivatives 8, 9 and 10 , respectively. Reaction of 2‐mercapto‐3‐phenylamino‐3H‐quinazolin‐4‐one ( 11 ) with hydrazine hydrate afforded 2‐hydrazino‐3‐phenylamino‐3H‐quinazolin‐4‐one ( 12 ). The reactivity 12 towards carbon disulphide, acetyl acetone and ethyl acetoacetate gave 13, 14 and 15 , respectively. Condensation of 12 with isatin afforded 2‐[N‐(2‐oxo‐1,2‐dihydroindol‐3‐ylidene)hydrazino]‐3‐phenylamino‐3H‐quinazolin‐4‐one ( 16 ). 2‐(4‐Oxo‐3‐phenylamino‐3,4‐dihydroquinazolin‐2‐ylamino)isoindole‐1,3‐dione ( 17 ) was synthesized by the reaction of 12 with phthalic anhydride. All isolated products were confirmed by their ir, 1H nmr, 13C nmr and mass spectra. 相似文献
20.
Juan C. Castillo Rodrigo Abonía Michael B. Hursthouse Justo Cobo Christopher Glidewell 《Acta Crystallographica. Section C, Structural Chemistry》2009,65(10):o495-o497
In the title compound, C23H22N4O, there is evidence for some bond fixation in the aryl component of the quinolinone unit. Pairs of molecules related by inversion are linked into R22(8) dimers by almost linear N—H...O hydrogen bonds, and dimers related by inversion are linked into chains by a single aromatic π–π stacking interaction. 相似文献