Browse
Submit Data
Databases
API
Help

Dataset Information

3 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

(E)-6-(4-Chloro-phen-yl)-4-[(2-cyano-3-phenyl-all-yl)sulfan-yl]-2,2-difluoro-3-phenyl-1,3,2-oxaza-borinin-3-ium-2-uide.

ABSTRACT: In the title compound, C25H18BClF2N2OS, the characteristic B-N and B-O bond lengths are 1.571?(3) and 1.458?(3)?Å, respectively. The phenyl rings form dihedral angles of 83.1?(1) and 64.6?(1)° with the chloro-phenyl ring. In the crystal, weak C-H?N, C-H?F, C-H?? and ?-? inter-actions [centroid-centroid distances 3.877?(6)?Å between the chloro-phenyl rings of neighbouring mol-ecules] held mol-ecules together, forming ladders along the b axis.

SUBMITTER: Li M

PROVIDER: S-EPMC3647846 | biostudies-other | 2013 May

REPOSITORIES: biostudies-other

ACCESS DATA

Json Xml

Publications

(E)-6-(4-Chloro-phen-yl)-4-[(2-cyano-3-phenyl-all-yl)sulfan-yl]-2,2-difluoro-3-phenyl-1,3,2-oxaza-borinin-3-ium-2-uide.

Li Ming M Wang Shu-Wen SW Wen Li-Rong LR

Acta crystallographica. Section E, Structure reports online 20130405 Pt 5

In the title compound, C25H18BClF2N2OS, the characteristic B-N and B-O bond lengths are 1.571 (3) and 1.458 (3) Å, respectively. The phenyl rings form dihedral angles of 83.1 (1) and 64.6 (1)° with the chloro-phenyl ring. In the crystal, weak C-H⋯N, C-H⋯F, C-H⋯π and π-π inter-actions [centroid-centroid distances 3.877 (6) Å between the chloro-phenyl rings of neighbouring mol-ecules] held mol-ecules together, forming ladders along the b axis. ...[more]

PMID: 23723812

Similar Datasets

2,2-Difluoro-4-phenyl-1,3,2-dioxaborolo[4,5-c]chromen-5-ium-2-ide.

Project description:In the crystal, the inversely oriented mol-ecules of the title compound, C(15)H(9)BF(2)O(3), form stacks along the a axis via ?-? inter-actions between parallel phenyl-chromenium fragments. Linked by a network of C-H?F inter-actions, the stacks form layers in the ac plane that are dispersively stabilized in the crystal structure. Two F atoms bonded to the B atom are located in the plane perpendicular to the planar skeleton of the mol-ecule made rigid by two intra-molecular C-H?O inter-actions.

| S-EPMC3011699 | biostudies-literature

4-[4-(Methyl-sulfan-yl)phen-yl]-6-phenyl-2,2'-bipyridine.

Project description:The structure of the title compound, C(23)H(18)N(2)S, is revealed by X-ray diffraction to be almost planar over all four aromatic rings; the pendant rings are at angles of 10.18, 14.12 and 15.42° relative to the central pyridine ring for the 4-methylsulfanyl, 2-pyridyl and 6-phenyl rings, respectively. The 2,6-aromatic substituents are disordered over two sites in a 0.6:0.4 occupancy ratio.

| S-EPMC2915332 | biostudies-literature

3-(4-Chloro-phen-yl)-1-[(E)-1-(4-chloro-phen-yl)-2-(4-methyl-phenyl-sulfan-yl)ethen-yl]-4-(4-methyl-phenyl-sulfan-yl)-1H-pyrazole.

Project description:In the title compound, C(31)H(24)Cl(2)N(2)S(2), the pyrazole ring adopts planar conformation with a maximum deviation of 0.002?(2)?Å. The chloro-phenyl rings are twisted out of the plane of the pyrazole ring by 75.1?(1) and 39.5?(1)°. The crystal packing is controlled by weak intermolecular C-H?? interactions.

| S-EPMC2971206 | biostudies-literature

4-(3-Chloro-phen-yl)-3-[(2,6-difluoro-benz-yl)sulfan-yl]-5-(3,4,5-trimeth-oxy-phen-yl)-4H-1,2,4-triazole.

Project description:In the title compound, C(24)H(20)ClF(2)N(3)O(3)S, the essentially planar triazole ring (r.m.s. deviation = 0.001?Å) forms dihedral angles of 22.35?(10), 68.17?(10) and 42.01?(10)° with the mean planes of the trimeth-oxy-phenyl, chloro-phenyl and difluoro-phenyl rings, respectively. A weak intra-molecular C-H?? inter-action occurs. In the crystal, mol-ecules are linked into sheets lying parallel to the bc plane by C-H?O and C-H?N hydrogen bonds. The crystal packing also features weak C-H?? inter-actions.

| S-EPMC3239058 | biostudies-literature

4-(4-Chloro-phenyl-sulfan-yl)-1-[(E)-2-(4-chloro-phenyl-sulfan-yl)-1-phenyl-ethen-yl]-3-phenyl-1H-pyrazole.

Project description:In the title compound, C(29)H(20)Cl(2)N(2)S(2), the pyrazole ring adopts a planar conformation. The chlorophenyl rings are twisted from the pyrazole ring at angles of 52.74?(14) and 29.92?(13)°, respectively. The crystal structure is stabilized by C-H?N and C-H?? inter-actions.

| S-EPMC2959571 | biostudies-literature

N-(4-Cyano-phen-yl)-2,6-difluoro-benzamide.

Project description:In the title compound, C(14)H(8)F(2)N(2)O, the amide plane is inclined at dihedral angles of 28.12?(12) and 32.89?(12)° with respect to the two benzene rings; the dihedral angle between the two rings is 5.58?(5)°. In the crystal, inter-molecular N-H?O and C-H?F hydrogen bonds link adjacent mol-ecules into a double-chain structure along the b axis.

| S-EPMC3011460 | biostudies-literature

1-(4-Chloro-3-fluoro-phen-yl)-2-[(3-phenyl-isoquinolin-1-yl)sulfan-yl]ethanone.

Project description:In the title compound, C(23)H(15)ClFNOS, the isoquinoline system and the 4-chloro-3-fluoro-phenyl ring are aligned at 80.4?(1)°. The dihedral angle between the isoquinoline system and the pendant (unsubstituted) phenyl ring is 19.91?(1)°.

| S-EPMC2968360 | biostudies-literature

(E,Z)-1-(4-Chloro-phen-yl)-5-phenyl-5-(phenyl-sulfan-yl)penta-2,4-dien-1-one.

Project description:The penta-2,4-dien-1-one fragment of the title compound, C23H17ClOS, is twisted by 20.0?(3)°, as measured by the dihedral angle between the planes of the carbonyl group and its attached C atom and the distant C=C double bond and its attached C atom. The 4-chloro-phenyl group forms a dihedral angle of 4.0?(3)° with the adjacent carbonyl group. Conjugation between the phenyl ring and the C=C double bond is absent; the dihedral angle between the phenyl ring and the C-C=C fragment is 34.3?(2)°. In the crystal, mol-ecules are linked via C-H?O hydrogen bonds, forming chains parallel to the b-axis direction.

| S-EPMC3884385 | biostudies-literature

N-(2-Chloro-phen-yl)-2-({5-[4-(methyl-sulfan-yl)benz-yl]-4-phenyl-4H-1,2,4-triazol-3-yl}sulfan-yl)acetamide.

Project description:In the title mol-ecule, C(24)H(21)ClN(4)OS(2), the central 1,2,4-triazole ring forms dihedral angles of 89.05?(9), 86.66?(9) and 82.70?(10)° with the chloro-substituted benzene ring, the methyl-sulfanyl-substituted benzene ring and the phenyl ring, respectively. In the crystal, mol-ecules are linked into sheets parallel to (100) by inter-molecular N-H?N and weak C-H?O hydrogen bonds.

| S-EPMC3213509 | biostudies-literature

N-(3,4-Difluoro-phen-yl)-2,2-diphenyl-acetamide.

Project description:In the title compound, C(20)H(15)F(2)NO, the mean plane of the acetamide group makes dihedral angles of 88.26?(6), 78.30?(7) and 9.83?(6)° with the two terminal benzene rings and difluoro-substituted benzene ring, respectively. One F atom is disordered over two orientations rotated by 180°, with a site-occupancy ratio of 0.557?(2):0.443?(2). An intra-molecular C-H?O hydrogen bond generates an S(6) ring motif. In the crystal, mol-ecules are linked via N-H?O hydrogen bonds into chains along the c axis. The crystal structure is further consolidated by C-H?? inter-actions.

| S-EPMC3344483 | biostudies-literature

OmicsDI is part of the ELIXIR infrastructure

OmicsDI is an Elixir interoperability service. Learn more ›

Tweets

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