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1.
Philip J. Cox 《Acta Crystallographica. Section C, Structural Chemistry》2003,59(9):o533-o536
The crystal structures of the title compounds (both C7H7ClO) are characterized by two independent molecules in each of the asymmetric units and feature O—H...O, C—H...π and π–π interactions. In addition, intermolecular C—H...Cl and intramolecular O—H...Cl interactions are present in 2‐chloro‐5‐methylphenol. For each crystal, the non‐covalent interactions emphasize the different spatial environments for the two independent molecules. 相似文献
2.
Cecilia Rodríguez de Barbarín Sylvain Berns Francisco Snchez‐Viesca Martha Berros 《Acta Crystallographica. Section C, Structural Chemistry》2003,59(7):o360-o362
In the structure of the title compound, C10H8BrNS, the dihedral angles between the planes of the thiazole and aryl rings, viz. 4.2 (6) and 7.5 (6)° for the two independent molecules, are consistent with insignificant molecular perturbation by the weak intermolecular contacts. The molecules are close to being related by a non‐crystallographic inversion centre, with C—H⃛π and π–π intermolecular interactions observed. 相似文献
3.
Kamlakar Avasthi Ashish Tewari Diwan S. Rawat Ashoke Sharon Prakas R. Maulik 《Acta Crystallographica. Section C, Structural Chemistry》2002,58(8):o494-o495
In the crystal structure of 1,1′‐(1,3‐propanediyl)bis(5‐benzyl‐6‐methylsulfanyl‐4,5‐dihydro‐1H‐pyrazolo[3,4‐d]pyrimidin‐4‐one), C29H28N8O2S2, the pairs of pyrazolo[3,4‐d]pyrimidine rings stack as a result of intramolecular π–π interactions between the heterocyclic rings. The folded molecules are further stacked in pairs, due to intermolecular aromatic π–π interactions and C—H?O hydrogen bonds. 相似文献
4.
Marijana Juki Mario Cetina Jasna Vorkapi‐Fura
Amalija Golobi
Ante Nagl 《Acta Crystallographica. Section C, Structural Chemistry》2003,59(7):o357-o359
Crystal structure analysis of the title compound, C13H12ClNO, reveals three crystallographically independent molecules in the asymmetric unit. The main conformational difference between these molecules is the orientation of the phenyl rings with respect to the pyrrole rings. The coplanar arrangement of the aldehyde groups attached to the pyrrole rings influences the pyrrole‐ring geometry. The C2—C3 and N1—C5 bonds are noticeably longer than the C4—C5 and N1—C2 bonds. Two independent molecules of the title compound form dimers via intermolecular C—H⃛O hydrogen bonds [D⃛A = 3.400 (3) Å and D—H⃛A = 157°]. The perpendicular orientation of the phenyl and pyrrole rings of one independent molecule and its symmetry‐related molecule allows C—H⃛π interactions, with an H⃛centroid distance of 2.85 Å and a C—H⃛π angle of 155°. The distances between the H atom and the pyrrole‐ring atoms indicate that the C—H bond points towards one of the bonds in the pyrrole ring. 相似文献
5.
Kamlakar Avasthi Sheikh M. Farooq Diwan S. Rawat Ashoke Sharon Prakas R. Maulik 《Acta Crystallographica. Section C, Structural Chemistry》2003,59(9):o523-o524
In the crystal structure of 1,3‐bis(4,6‐diisopropylsulfanyl‐1H‐pyrazolo[3,4‐d]pyrimidin‐1‐yl)propane, C25H36N8S4, the pairs of pyrazolo[3,4‐d]pyrimidine rings in the molecule stack as a result of intramolecular π–π interactions between the heterocyclic rings. The crystal packing also exhibits an intermolecular C—H...π interaction between one methyl group of an isopropyl group and a pyrazolo[3,4‐d]pyrimidine ring. 相似文献
6.
S. Thamotharan V. Parthasarathi P. Gupta D. P. Jindal P. Piplani Anthony Linden 《Acta Crystallographica. Section C, Structural Chemistry》2003,59(8):o467-o469
The title compounds, 4‐(2‐naphthyloxymethylcarbonyl)morpholine, C16H17NO3, (I), and 4‐methyl‐1‐(2‐naphthyloxymethylcarbonyl)piperazine, C17H20N2O2, (II), are potential antiamnesics. The morpholine ring in (I) and the piperazine ring in (II) adopt chair conformations. In (I), the molecules are linked by weak intermolecular C—H⃛O interactions into chains that have a graph‐set motif of C(10), while in (II), the molecules are linked by weak intermolecular C—H⃛O interactions that generate two C(7) graph‐set motifs. The dihedral angle between the naphthalene moiety and the best plane through the morpholine ring is 20.62 (4)° in (I), while the naphthalene moiety is oriented nearly perpendicular to the mean plane of the piperazine ring in (II). 相似文献
7.
T. Ravishankar K. Chinnakali N. Arumugam P. C. Srinivasan Anwar Usman Hoong‐Kun Fun 《Acta Crystallographica. Section C, Structural Chemistry》2003,59(3):o137-o140
In the title compound, C24H20Br2N2O4S, the indole ring system is planar and the S atom has a distorted tetrahedral configuration. The sulfonyl‐bound phenyl ring is orthogonal to the indole ring system and the conformation of the phenylsulfonyl substituent with respect to the indole moiety is influenced by intramolecular C—H⃛O hydrogen bonds involving the two sulfonyl O atoms. The mean plane through the acetylamido group makes a dihedral angle of 57.0 (1)° with the phenyl ring of the benzyl moiety. In the crystal, glide‐related molecules are linked together by N—H⃛O hydrogen bonds and C—H⃛π interactions to form molecular chains, which extend through the crystal. Inversion‐related chains are interlinked by C—H⃛π interactions to form molecular layers parallel to the bc plane. These layers are interconnected through π–π interactions involving the five‐ and six‐membered rings of the indole moiety. 相似文献
8.
Anwar Usman Suchada Chantrapromma Hoong‐Kun Fun Bo‐Long Poh Chatchanok Karalai 《Acta Crystallographica. Section C, Structural Chemistry》2002,58(1):o48-o50
In the title complex, C6H12N4·C8H8O3, the hexamethylenetetramine molecule accepts a single intermolecular O—H?N hydrogen bond from the hydroxy group of the 4‐hydroxy‐3‐methoxybenzaldehyde moiety. The non‐centrosymmetric crystal structure is built from alternating molecular sheets of 4‐hydroxy‐3‐methoxybenzaldehyde and hexamethylenetetramine molecules, and is stabilized by intermolecular O—H?N, C—H?O and C—H?π interactions. 相似文献
9.
Jun Ni Yi‐Zhi Li Wen‐Bin Qi Yong‐Jiang Liu Hui‐Lan Chen Zhi‐Lin Wang 《Acta Crystallographica. Section C, Structural Chemistry》2003,59(8):o470-o472
The title compound, 3,3′‐(4‐pyridylimino)dipropanenitrile, C11H12N4, has a twofold axis and consists of a pyridine ring head and two cyanoethyl tails, the three groups being linked by an N atom. The planar geometry around the amino N atom suggests conjugation with the π‐system of the pyridine ring. The molecules are stacked in a layer structure via relatively weak to very weak intermolecular C—H⃛π and C—H⃛N hydrogen‐bond interactions. 相似文献
10.
Veysel T. Yilmaz Canan Kazak Cumhur Kirilmis Murat Koca Frank W. Heinemann 《Acta Crystallographica. Section C, Structural Chemistry》2005,61(7):o438-o441
The molecules of 2‐benzoyl‐1‐benzofuran, C15H10O2, (I), interact through double C—H⋯O hydrogen bonds, forming dimers that are further linked by C—H⋯O, C—H⋯π and π–π interactions, resulting in a three‐dimensional supramolecular network. The dihedral angle between the benzoyl and benzofuran fragments in (I) is 46.15 (3)°. The molecules of bis(5‐bromo‐1‐benzofuran‐2‐yl) ketone, C17H8Br2O3, (II), exhibit C2 symmetry, with the carbonyl group (C=O) lying along the twofold rotation axis, and are linked by a combination of C—H⋯O and C—H⋯π interactions and Br⋯Br contacts to form sheets. The stability of the molecular packing in 3‐mesityl‐3‐methylcyclobutyl 3‐methylnaphtho[1,2‐b]furan‐2‐yl ketone, C28H28O2, (III), arises from C—H⋯π and π–π stacking interactions. The fused naphthofuran moiety in (III) is essentially planar and makes a dihedral angle of 81.61 (3)° with the mean plane of the trimethylbenzene ring. 相似文献
11.
Manfredo Hrner Leandro Bresolin Jairo Bordinhao Edmund Hartmann Joachim Strhle 《Acta Crystallographica. Section C, Structural Chemistry》2003,59(8):o426-o427
The structure of the title compound, C12H9N5O4, reveals an almost planar molecule (r.m.s. deviation = 0.061 Å), in which the interplanar angle between the phenyl rings is 5.7 (1)° and the largest interplanar angle is that between the phenyl ring and the nitro group of one of the 4‐nitrophenyl substituents [8.8 (3)°]. The observed molecular conformation suggests a delocalization of π‐electrons extended over the diazoamine group and the terminal aryl substituents. Intermolecular N—H⃛O interactions between the twofold screw‐related molecules give rise to helical chains along the [010] direction. Intermolecular C—H⃛O interactions then generate sheets of molecules in the (10) plane, and these sheets are held together by N⃛C and O⃛O π–π interactions. 相似文献
12.
Jesus Bueno Manuel Melguizo M. Luisa Quijano John Nicolson Low 《Acta Crystallographica. Section C, Structural Chemistry》2003,59(7):o363-o366
The supramolecular structures of the isomeric compounds 5,7‐dimethoxyimidazo[1,2‐c]pyrimidine, C8H9N3O2, (I), and 7‐methoxy‐1‐methylimidazo[1,2‐a]pyrimidin‐5(1H)‐one, C8H9N3O2, (II), are determined by weak C—H⃛N and C—H⃛O hydrogen bonds in (I), which generate alternating linked centrosymmetric R(8) and R(10) rings that form a ribbon running parallel to the c axis, and by C—H⃛O bonds in (II), which link the molecules into sheets comprising centrosymmetric R(10) and R(22) rings. 相似文献
13.
Philip J. Cox Marcel Jaspars Yashodharan Kumarasamy Lutfun Nahar Satyajit D. Sarker Mohammad Shoeb 《Acta Crystallographica. Section C, Structural Chemistry》2003,59(9):o520-o522
The crystal structure of 9‐(3‐methylbut‐2‐enyloxy)‐7H‐furo[3,2‐g]chromen‐7‐one–4‐methoxy‐9‐(3‐methylbut‐2‐enyloxy)‐7H‐furo[3,2‐g]chromen‐7‐one (0.926/0.074), 0.926C16H14O4·0.074C17H16O5, is characterized by two independent imperatorin molecules in the asymmetric unit, which exhibit different side‐chain conformations. A small amount of phellopterin overlaps with one of the two imperatorin molecules. The supramolecular structure is supported by C—H...O, C—H...π and π–π interactions. 相似文献
14.
Wei Huang Hui‐Fen Qian Yi‐Hu Chen Shao‐Hua Gou Yi‐Zhi Li 《Acta Crystallographica. Section C, Structural Chemistry》2003,59(8):o479-o480
The title compound, (1S,3R)‐3‐carbamoyl‐2,2,3‐trimethylcyclopentane‐1‐carboxylic acid, C10H17NO3, was synthesized and characterized by IR, EA, ES–MS (electrospray ionization mass spectra), 1H NMR, 13C NMR and X‐ray diffraction techniques. The two independent molecules form a two‐dimensional network via O—H⃛O and N—H⃛O hydrogen‐bonding interactions between their carboxylic acid and carbamoyl groups. 相似文献
15.
Ufuk oruh Bahittin Kahveci Selami amaz Erbil AgÜar Youngme Kim Ahmet Erdnmez 《Acta Crystallographica. Section C, Structural Chemistry》2003,59(8):o476-o478
The title compound, C13H13ClN4O2, contains both a phenyl and a triazole ring, both of which are approximately coplanar with the entire molecule. The triazole ring has substituents at the 1‐, 2‐ and 4‐positions. Intramolecular C—H⃛O and C—H⃛N interactions, together with intermolecular C—H⃛O and C—H⃛π interactions, help to stabilize the structure. 相似文献
16.
Kamlakar Avasthi Chandralata Bal Ashoke Sharon Prakas R. Maulik 《Acta Crystallographica. Section C, Structural Chemistry》2003,59(9):o494-o495
The molecular structure of the title compound, C17H20N4OS2, does not show any intramolecular aromatic π–π interactions, but the crystal packing reveals the presence of intermolecular C—H...O and C—H...π interactions. The C—H...O interactions generate chains of molecules that are linked into sheets by C—H...π interactions about inversion centres. 相似文献
17.
Jeffrey C. Bryan Michael N. Burnett Richard A. Sachleben 《Acta Crystallographica. Section C, Structural Chemistry》2000,56(4):e167-e167
The title compound, C9H9Cl3, is being used as a platform for new tripodal receptors. Two molecules make up the asymmetric unit; weak intermolecular hydrogen bonding is observed between methylene H atoms and the chlorine of an adjacent molecule. There are also C—H?π interactions. 相似文献
18.
Shyamaprosad Goswami Reshmi Mukherjee Kumaresh Ghosh Ibrahim Abdul Razak S. Shanmuga Sundara Raj Hoong‐Kun Fun 《Acta Crystallographica. Section C, Structural Chemistry》2000,56(6):716-717
In the title compound, N‐(6‐chloro‐4‐oxo‐3,4‐dihydropteridin‐2‐yl)‐2,2‐dimethylpropanamide, C11H12ClN5O2, the rings in the pterin moiety are planar. The amide carbonyl O atom is in syn‐periplanar conformation while the C—N—C—C propanamide linkage is antiperiplanar. The N—H?N and N—H?O intermolecular hydrogen bonds transform the molecules into infinite chains. 相似文献
19.
Liam McElroy Mark Nieuwenhuyzen Graham C. Saunders 《Acta Crystallographica. Section C, Structural Chemistry》2001,57(6):678-679
The title molecule, [Mo{P(C6H5)2(C6H4F)}(HNC5H10)(CO)4] or [Mo(C18H14FP)(C5H11N)(CO)4], has irregular octahedral geometry about the Mo atom. The molecules form a complicated hydrogen‐bonded network comprising C—H?O, C—H?F and C—H?π hydrogen bonds and π–π interactions. The C—H?π and π–π interactions form chains containing C—H?π/π–π dimers linked via C—H?π interactions and the chains are linked into a three‐dimensional network via C—H?O and C—H?F hydrogen bonds. 相似文献
20.
S. M. Malathy Sony M. Kuppayee M. N. Ponnuswamy D. Bhasker Reddy V. Padmavathi Hoong‐Kun Fun 《Acta Crystallographica. Section C, Structural Chemistry》2002,58(11):o678-o680
Due to steric repulsions, the cyclohexane ring in the title compound, C23H24N2O5·H2O, shows some bond‐length abnormalities and adopts a chair conformation. The pyrimidine and cyclohexane rings are approximately perpendicular to each other, and the phenyl rings are equatorial. C—H?π and N—H?O intermolecular interactions, as well as C—H?O inter‐ and intramolecular interactions, occur between the molecules. In addition to van der Waals interactions, the water molecule interacts with the pyrimidinetrione ring to stabilize the structure. 相似文献