Browse
Submit Data
Databases
API
Help

Dataset Information

13 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

2,4-Bis(4-chloro-benzo-yl)-1-(4-chloro-phen-yl)-3,5-di-2-thienylcyclo-hexa-nol methanol hemisolvate.

ABSTRACT: The title compound, C(34)H(25)Cl(3)O(3)S(2)·0.5CH(3)OH, was synthesized by the reaction of thio-phene-2-carbaldehyde with acetophenone and NaOH under solvent-free conditions, using tetra-butylammonium bromide as a phase-transfer catalyst. The central six-membered ring adopts a chair conformation with the bulky thio-phene, 4-chloro-phenyl and 4-chloro-benzoyl substituents in equatorial positions. The hydroxyl group is in an axial position and forms an intra-molecular O-H?O hydrogen bond to the carbonyl group of an adjacent 4-chloro-benzoyl substituent. The methanol solvent mol-ecules are disordered equally over two positions within one-dimensional channels, with site occupancy factors of 0.25.

SUBMITTER: Wang XF

PROVIDER: S-EPMC2961125 | biostudies-literature | 2008 Apr

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

2,4-Bis(4-chloro-benzo-yl)-1-(4-chloro-phen-yl)-3,5-di-2-thienylcyclo-hexa-nol methanol hemisolvate.

Wang Xiao-Fang XF Huang Xian-Qiang XQ

Acta crystallographica. Section E, Structure reports online 20080402 Pt 5

The title compound, C(34)H(25)Cl(3)O(3)S(2)·0.5CH(3)OH, was synthesized by the reaction of thio-phene-2-carbaldehyde with acetophenone and NaOH under solvent-free conditions, using tetra-butylammonium bromide as a phase-transfer catalyst. The central six-membered ring adopts a chair conformation with the bulky thio-phene, 4-chloro-phenyl and 4-chloro-benzoyl substituents in equatorial positions. The hydroxyl group is in an axial position and forms an intra-molecular O-H⋯O hydrogen bond to the ca ...[more]

PMID: 21202270

Similar Datasets

1-(3-Chloro-phen-yl)-5-(2,4-di-hydroxy-benzo-yl)pyridin-2(1H)-one.

Project description:The chloro-phenyl group of the title compound, C18H12ClNO4, is disordered over two orientations with occupancies of 0.331?(8) and 0.669?(8). An intra-molecular hydrogen bond is formed between a hy-droxy group and the acyclic carbonyl group. In the crystal, molecules are linked into chains along [110] by O-H?O and C-H?O hydrogen bonds, forming a ladder motif.

| S-EPMC3648264 | biostudies-literature

2-Chloro-N-(4-chloro-benzo-yl)benzene-sulfonamide toluene hemisolvate.

Project description:The unit cell of the title compound, C(13)H(9)Cl(2)NO(3)S·0.5C(7)H(8), contains two mol-ecules of 2-chloro-N-(4-chloro-benzo-yl)benzene-sulfonamide and one toluene mol-ecule, which is disordered about a centre of inversion. The dihedral angle between the two aromatic rings is 85.7?(1)°. In the crystal, mol-ecules are linked by pairs of N-H?O(S) hydrogen bonds, forming centrosymmetric dimers.

| S-EPMC3050374 | biostudies-literature

(Z)-3-[2-(2,4-Di-nitro-phen-yl)hydrazin-1-yl-idene]isobenzo-furan-1(3H)-one di-chloro-methane hemisolvate.

Project description:In the title compound, 2C14H8N4O6·CH2Cl2, the di-chloro-methane solvent mol-ecule resides on a crystallographic twofold axis. The mean plane of the phthaliso-imide ring is oriented at a dihedral angle of 32.93?(12)° with respect to the nitro-substituted benzene ring. An intra-molecular N-H?O hydrogen bond occurs. The crystal packing features a short Cl?O halogen-bond inter-action [3.093?(3)?Å].

| S-EPMC3998610 | biostudies-literature

Crystal structures of isomeric 3,5-di-chloro-N-(2,3-di-methyl-phen-yl)benzene-sulfonamide, 3,5-di-chloro-N-(2,6-di-methyl-phen-yl)benzene-sulfonamide and 3,5-di-chloro-N-(3,5-di-methyl-phen-yl)benzene-sulfonamide.

Project description:The crystal structures of three isomeric compounds of formula C14H13Cl2NO2S, namely 3,5-di-chloro-N-(2,3-di-methyl-phen-yl)-benzene-sulfonamide (I), 3,5-di-chloro-N-(2,6-di-methyl-phen-yl)benzene-sulfonamide (II) and 3,5-di-chloro-N-(3,5-di-methyl-phen-yl)benzene-sulfonamide (III) are described. The mol-ecules of all the three compounds are U-shaped with the two aromatic rings inclined at 41.3?(6)° in (I), 42.1?(2)° in (II) and 54.4?(3)° in (III). The mol-ecular conformation of (II) is stabilized by intra-molecular C-H?O hydrogen bonds and C-H?? inter-actions. The crystal structure of (I) features N-H?O hydrogen-bonded R22(8) loops inter-connected via C(7) chains of C-H?O inter-actions, forming a three-dimensional architecture. The structure also features ?-? inter-actions [Cg?Cg = 3.6970?(14)?Å]. In (II), N-H?O hydrogen-bonded R22(8) loops are inter-connected via ?-? inter-actions [inter-centroid distance = 3.606?(3)?Å] to form a one-dimensional architecture running parallel to the a axis. In (III), adjacent C(4) chains of N-H?O hydrogen-bonded mol-ecules running parallel to [010] are connected via C-H?? inter-actions, forming sheets parallel to the ab plane. Neighbouring sheets are linked via offset ?-? inter-actions [inter-centroid distance = 3.8303?(16)?Å] to form a three-dimensional architecture.

| S-EPMC5418781 | biostudies-literature

Vinclozolin: 3-(3,5-di-chloro-phen-yl)-5-ethenyl-5-methyl-1,3-oxazolidine-2,4-dione.

Project description:In the title compound, C12H9Cl2NO3, which is the fungicide vinclozolin, the dihedral angle between the oxazolidine ring mean plane [r.m.s. deviation = 0.029?Å] and the benzene ring is 77.55?(8)°. In the crystal, mol-ecules are linked via C-H?O hydrogen bonds, forming chains along [010]. The chains are linked by short Cl?Cl contacts [3.4439?(3) and 3.5798?(3)?Å], resulting in a three-dimensional architecture.

| S-EPMC4120555 | biostudies-literature

(2-Chloro-benzo[h]quinolin-3-yl)methanol.

Project description:In the title mol-ecule, C(14)H(10)ClNO, all non-H atoms are coplanar (r.m.s deviation = 0.0266 Å). In the crystal, symmetry-related mol-ecules are hydrogen bonded via inter-molecular O-H⋯O inter-actions, forming chains along the b axis.

| S-EPMC2983997 | biostudies-literature

3,5-Dimethyl-1-(2-pyridylcarbon-yl)-5-[(2-pyridylcarbon-yl)hydrazino]-2-pyrazoline methanol hemisolvate.

Project description:The title compound, C(17)H(18)N(6)O(2)·0.5CH(3)OH, exists in the double keto form and adopts a highly puckered geometry, stabilized by intra-molecular N-H?O and N-H?N hydrogen bonds. Inter-molecular N-H?N hydrogen bonds and ?-? stacking inter-actions [centroid-centroid separation = 3.654?(1)?Å] assemble the mol-ecules into chains running in the [111] direction. The methanol solvent mol-ecule is disordered over two sites related by inversion and forms a bifurcated O-H?(N,O) hydrogen bond.

| S-EPMC2960697 | biostudies-literature

Bis(pyrrolidin-1-yl)phosphinic (2,4-di-fluoro-benzo-yl)amide.

Project description:The P atom in the title mol-ecule, C(15)H(20)F(2)N(3)O(2)P, is in a distorted tetra-hedral P(O)(N)(N)(2) environment. The phosphoryl group and the NH unit adopt a syn orientation with respect to each other. An F atom at position 2 and an H atom at position 6 are found to occupy similar sites in a 0.70:0.30 ratio and were refined with fixed occupancies. The pyrrolidin-1-yl rings are disordered over two sets of sites, with site occupancies of 0.566?(6) and 0.434?(6), and were refined using a two-part model. In the crystal, hydrogen-bonded dimers linked by pairs of N-H?O(P) hydrogen bonds generate an R(2) (2)(8) ring motif.

| S-EPMC3435709 | biostudies-literature

1-(4-Chloro-phen-yl)-3-(2,4-dichloro-benzo-yl)thio-urea.

Project description:The title compound, C(14)H(9)Cl(3)N(2)OS, has bond lengths and angles which are quite typical for thio-urea compounds of this class. The mol-ecule exists in the solid state in its thione form with typical thio-urea C=S and C=O bond lengths, as well as shortened C-N bonds. An intra-molecular N-H?O hydrogen bond stabilizes the mol-ecular conformation. Inter-molecular N-H?S hydrogen bonds link the mol-ecules to form centrosymmetric dimers.

| S-EPMC2968241 | biostudies-literature

1,1'-[4-(2,4-Dichloro-phen-yl)-2,6-di-methyl-1,4-di-hydro-pyridine-3,5-di-yl]diethanone.

Project description:In the title compound, C(17)H(17)Cl(2)NO(2), the central 1,4-dihydro-pyridine ring adopts a flattened-boat conformation. The ethanone substituents of the dihydro-pyridine ring at positions 3 and 5 have synperiplanar (cis) or anti-periplanar (trans) conformations with respect to the adjacent C=C bonds in the dihydro-pyridine ring. The 2,4-dichloro-phenyl ring is almost planar [r.m.s. deviation = 0.0045?(1)?Å] and almost perpendicular [89.27?(3)°] to the mean plane of the dihydro-pyridine ring. In the crystal, an N-H?O hydrogen bond links mol-ecules into a zigzag chain along the ac diagonal. C-H?Cl contacts form centrosymmetric dimers and additional weak C-H?O contacts further consolidate the packing.

| S-EPMC3051630 | biostudies-literature

OmicsDI is part of the ELIXIR infrastructure

OmicsDI is an Elixir interoperability service. Learn more ›

OmicsDI Databases

PRIDE
PeptideAtlas
MassIVE
JPOST Repository
Physiome Model Repository

EGA
EVA
ENA
LINCS
PAXDB
Cell Collective

MetaboLights
Metabolomics Workbench
MetabolomeExpress
GNPS
BioModels
FAIRDOMHub

ArrayExpress
dbGaP
ExpressionAtlas
GEO
NODE

Information

Databases
Help
API
Contact us
Code on GitHub
Terms of use
Submit Data