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1.
Rodrigo Abonia Christopher Glidewell John N. Low Manuel Nogueras Jairo Quiroga 《Acta Crystallographica. Section C, Structural Chemistry》2003,59(5):o237-o239
Molecules of the title compound, C14H17N5O4, exhibit a highly polarized molecular–electronic structure. The molecules are linked into sheets by two N—H⋯O hydrogen bonds [H⋯O = 2.03 and 2.02 Å, N⋯O = 2.836 (2) and 2.887 (2) Å, and N—H⋯O = 153 and 168°], augmented by a single C—H⋯O hydrogen bond [H⋯O = 2.47 Å, C⋯O = 3.403 (2) Å and C—H⋯O = 166°]. Pairs of sheets, related by inversion, form bilayers with interdigitated dimethoxybenzyl substituents, weakly linked by a further C—H⋯O interaction [H⋯O = 2.50 Å, C⋯O = 3.350 (2) Å and C—H⋯O = 146°]. 相似文献
2.
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
3.
Jairo Quiroga Jorge Trilleras Justo Cobo Christopher Glidewell 《Acta Crystallographica. Section C, Structural Chemistry》2010,66(1):o47-o49
In the title compound, C11H11N3O·0.5H2O, the water molecule lies across a twofold rotation axis in the space group Pbcn. The bond distances in the organic component provide evidence for polarization of the electronic structure. The molecular components are linked into puckered sheets of R108(34) rings by a combination of O—H...N and N—H...O hydrogen bonds; adjacent sheets are weakly linked by an aromatic π–π stacking interaction. Comparisons are made with some fused‐ring analogues. 相似文献
4.
Diana Becerra Braulio Insuasty Justo Cobo Christopher Glidewell 《Acta Crystallographica. Section C, Structural Chemistry》2010,66(8):o389-o391
The molecules of the title compound, C26H25N3OS, which was prepared by means of an acid‐catalysed cyclocondensation reaction between a 6‐aminopyrimidinone and 2,6‐dibenzylidenecyclohexanone, exhibit a polarized electronic structure, namely (9E)‐9‐benzylidene‐3‐methyl‐2‐methylsulfanyl‐5‐phenyl‐3,5,6,7,8,9‐hexahydropyrimido[4,5‐b]quinolin‐10‐ium‐4‐olate, involving charge separation in the vinylogous amide portion. Four hydrogen bonds, two each of the C—H...O and C—H...π(arene) types, link the molecules into bilayers comprising inversion‐related pairs of sheets, each containing a single type of R43(36) ring. 相似文献
5.
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
6.
Jií Ludvík Jií Urban Jan Fbry Ivana Císaov 《Acta Crystallographica. Section C, Structural Chemistry》2007,63(4):o259-o262
The title structures, both C10H10N4O, are substitutional isomers. The N—N bond lengths are longer and the C=N bond lengths are shorter by ca 0.025 Å than the respective average values in the C=N—N=C group of asymmetric triazines; the assessed respective bond orders are 1.3 and 1.7. There are N—H⋯O and N—H⋯N hydrogen bonds in both structures, with 4‐amino‐3‐methyl‐6‐phenyl‐1,2,4‐triazin‐5(4H)‐one containing a rare bifurcated N—H⋯N,N hydrogen bond. The structures differ in their molecular stacking and the hydrogen‐bonding patterns. 相似文献
7.
Jorge Trilleras Jairo Quiroga Justo Cobo Christopher Glidewell 《Acta Crystallographica. Section C, Structural Chemistry》2009,65(1):o11-o14
2‐Amino‐4‐chloro‐5‐formyl‐6‐[methyl(2‐methylphenyl)amino]pyrimidine, C13H13ClN4O, (I), and 2‐amino‐4‐chloro‐5‐formyl‐6‐[(2‐methoxyphenyl)methylamino]pyrimidine, C13H13ClN4O2, (II), are isostructural and essentially isomorphous. Although the pyrimidine rings in each compound are planar, the ring‐substituent atoms show significant displacements from this plane, and the bond distances provide evidence for polarization of the electronic structures. In each compound, a combination of N—H...N and N—H...O hydrogen bonds links the molecules into sheets built from centrosymmetric R22(8) and R66(32) rings. The significance of this study lies in its observation of the isostructural nature of (I) and (II), and in the comparison of their crystal and molecular structures with those of analogous compounds. 相似文献
8.
Anglica García Braulio Insuasty Justo Cobo Christopher Glidewell 《Acta Crystallographica. Section C, Structural Chemistry》2009,65(12):o598-o600
In the title compound, C8H12N6O2, the molecular dimensions provide evidence for significant polarization of the electronic structure. There is an intramolecular N—H...N hydrogen bond, and the molecules are linked into complex sheets by a combination of two‐centre hydrogen bonds, one each of the N—H...N and N—H...O types, and a three‐centre N—H...(N,O) hydrogen bond. 相似文献
9.
Daniel E. Vicentes Ricaurte Rodríguez Justo Cobo Christopher Glidewell 《Acta Crystallographica. Section C, Structural Chemistry》2013,69(7):770-773
The molecules of 3‐amino‐4‐anilino‐1H‐isochromen‐1‐one, C15H12N2O2, (I), and 3‐amino‐4‐[methyl(phenyl)amino]‐1H‐isochromen‐1‐one, C16H14N2O2, (II), adopt very similar conformations, with the substituted amino group PhNR, where R = H in (I) and R = Me in (II), almost orthogonal to the adjacent heterocyclic ring. The molecules of (I) are linked into cyclic centrosymmetric dimers by pairs of N—H...O hydrogen bonds, while those of (II) are linked into complex sheets by a combination of one three‐centre N—H...(O)2 hydrogen bond, one two‐centre C—H...O hydrogen bond and two C—H...π(arene) hydrogen bonds. 相似文献
10.
M. Luz Godino Salido M. Dolores Gutirrez Valero John N. Low Christopher Glidewell 《Acta Crystallographica. Section C, Structural Chemistry》2003,59(6):o340-o342
Molecules of the title compound, C5H6N4O3, are linked into a single three‐dimensional framework by a two‐centre N—H⃛O hydrogen bond [H⃛O = 1.92 Å, N⃛O = 2.785 (2) Å and N—H⃛O = 168°], a two‐centre N—H⃛H hydrogen bond [H⃛N = 2.19 Å, N⃛N = 3.017 (2) Å and N—H⃛N = 157°] and the intermolecular component of an effectively planar three‐centre N—H⃛(O)2 hydrogen bond [H⃛O = 2.03 and 2.31 Å, N⃛O = 2.645 (2) and 2.957 (2) Å, N—H⃛O = 126 and 130°, and O⃛H⃛O = 101°]. 相似文献
11.
John N. Low Justo Cobo Silvia Cruz Jairo Quiroga Christopher Glidewell 《Acta Crystallographica. Section C, Structural Chemistry》2004,60(3):o191-o193
Molecules of the title compound, C15H21N3O3S, have a markedly polarized electronic structure; the carbocyclic ring adopts an envelope conformation and the overall molecular conformation appears to be controlled by two intramolecular hydrogen bonds, one each of the O—H⋯O and N—H⋯O types. The molecules are linked into C(6) chains by an intermolecular N—H⋯O hydrogen bond, and pairs of these hydrogen‐bonded chains are linked by a π–π stacking interaction. 相似文献
12.
Ricaurte Rodríguez Manuel Nogueras Justo Cobo John N. Low Christopher Glidewell 《Acta Crystallographica. Section C, Structural Chemistry》2008,64(7):o376-o378
Molecules of the title compound, C12H13ClN4, are linked by two independent N—H...N hydrogen bonds into a chain of edge‐fused R22(8) rings. The significance of this study lies in its attempt to rationalize the patterns of supramolecular aggregation in the title compound and in a range of analogous 4,6‐disubstituted 2‐aminopyrimidines. 相似文献
13.
Mitra Ghassemzadeh Masomeh Tabatabaee Zohreh Mirrokni Bernhard Neumüller 《无机化学与普通化学杂志》2005,631(5):832-834
The reaction of 4‐Amino‐6‐methyl‐1, 2, 4‐triazine‐3(2H)‐thione‐5‐one (AMTTO, 1 ) with silver nitrate in methanol led to the dimeric complex {[(AMTTO)2Ag]NO3}2 ( 2 ). 2 was characterized by elemental analyses and IR spectroscopy as well as by X‐ray structure analysis. Crystal data for 2 at ?80 °C: crystal system orthorhombic, space group P212121 with a = 1043.6(1), b = 1329.6(1), c = 2358.4(1) pm, Z = 8 and R1 = 0.037. The cation possesses a highly distorted linear coordination sphere in the solid state. 相似文献
14.
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
15.
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
16.
Jairo Quiroga Jorge Trilleras Michael B. Hursthouse Justo Cobo Christopher Glidewell 《Acta Crystallographica. Section C, Structural Chemistry》2010,66(5):o245-o248
The molecules of the title compound, C22H21ClN4O, are conformationally chiral, and in the space group P212121 each crystal contains only one conformational enantiomer. The intramolecular dimensions provide evidence for polarization of the electronic structure. Molecules are linked by a single C—H...π(arene) hydrogen bond into chains, which are themselves weakly linked into sheets by an aromatic π–π stacking interaction. 相似文献
17.
John Nicolson Low Justo Cobo Manuel Nogueras Adolfo Snchez Braulio Insuasty Harlen Torres 《Acta Crystallographica. Section C, Structural Chemistry》2002,58(1):o39-o41
2,2‐Dimethyl‐5‐[3‐(4‐methylphenyl)‐2‐propenylidene]‐1,3‐dioxane‐4,6‐dione, C16H16O4, crystallizes in the triclinic space group , with two molecules in the asymmetric unit. These molecules and a centrosymmetrically related pair, linked together by weak C—H?O hydrogen bonds, form a tetramer. 5‐[3‐(4‐Chlorophenyl)‐2‐propenylidene]‐2,2‐dimethyl‐1,3‐dioxane‐4,6‐dione, C15H13ClO4, also crystallizes in the triclinic space group , with one molecule in the asymmetric unit. Centrosymmetrically related molecules are linked together by weak C—H?O hydrogen bonds to form dimers which are further linked by yet another pair of centrosymmetrically related C—H?O hydrogen bonds to form a tube which runs parallel to the a axis. 相似文献
18.
Antonio Quesada Antonio Marchal John N. Low Christopher Glidewell 《Acta Crystallographica. Section C, Structural Chemistry》2003,59(3):o102-o104
In the title compound, C14H23N6O2+·HSO4−·H2O, the pyrimidinium ring of the cation adopts a twist‐boat conformation, induced by steric clashes between adjacent ring substituents; the anions and the water molecules are linked by three O—H⃛O hydrogen bonds [H⃛O = 1.70–1.78 Å, O⃛O = 2.548 (2)–2.761 (2) Å and O—H⃛O = 161–168°] into chains of edge‐fused R(12) rings, which are linked into sheets by the cations, via three N—H⃛O hydrogen bonds [H⃛O = 1.96–2.17 Å, N⃛O = 2.820 (2)–2.935 (2) Å and N—H⃛O = 145–173°]. 相似文献
19.
Xue‐Qin Cao Zhan‐Xiong Li Guo‐Qiang Chen De‐Chun Zhang 《Acta Crystallographica. Section C, Structural Chemistry》2007,63(11):o671-o672
The title molecule, C9H10N4O3, consists of benzene and imidazole rings which are almost perpendicular to each other. A hydroxyimino group is directly linked to the imidazole ring with a double C=N bond, which is the first example in this type of compound. The double bond may be a good location for the initiation of various reactions with a wide range of potential applications. In the crystal structure, there are π–π interactions between molecules related by a centre of symmetry, with the imidazole and benzene rings almost completely overlapped. The molecules are hydrogen bonded in each direction and form a three‐dimensional hydrogen‐bond network. 相似文献
20.
Ana Tesouro Vallina Helen Stoeckli‐Evans 《Acta Crystallographica. Section C, Structural Chemistry》2001,57(4):489-490
The title compound, C24H18N4O, is a bis‐bidentate Schiff base ligand exhibiting pseudo‐C2 symmetry. The molecule is twisted about the central ether linkage and exhibits an imine E configuration. In the crystal, the molecules are linked by weak intermolecular C—H?N hydrogen bonds. 相似文献