Browse
Submit Data
Databases
API
Help

Dataset Information

24 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

4-(4-Bromo-phenyl)-2-methyl-2,6-di-phenyl-2H-thio-pyran.

ABSTRACT: The six-membered thio-pyran ring in the title compound, C(24)H(19)BrS, adopts an approximate envelope conformation, with the S atom displaced by 0.26?(1)?Å and the 2-methyl-ene C atom by -0.54?(1)?Å from the plane of the other four sp(2)-hydridized C atoms. The methyl substituent on the methyl-ene carbon lies in a pseudo-axial position with the phenyl ring in a pseudo-equatorial position.

SUBMITTER: Rahmani H

PROVIDER: S-EPMC2968474 | biostudies-literature | 2009 Feb

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

4-(4-Bromo-phenyl)-2-methyl-2,6-di-phenyl-2H-thio-pyran.

Rahmani Hossein H Pirelahi Hooshang H Ng Seik Weng SW

Acta crystallographica. Section E, Structure reports online 20090225 Pt 3

The six-membered thio-pyran ring in the title compound, C(24)H(19)BrS, adopts an approximate envelope conformation, with the S atom displaced by 0.26 (1) Å and the 2-methyl-ene C atom by -0.54 (1) Å from the plane of the other four sp(2)-hydridized C atoms. The methyl substituent on the methyl-ene carbon lies in a pseudo-axial position with the phenyl ring in a pseudo-equatorial position. ...[more]

PMID: 21582260

Similar Datasets

Crystal structures of 2,6-di-bromo-4-methyl-benzo-nitrile and 2,6-di-bromo-4-methyl-phenyl isocyanide.

Project description:In the title crystals, C8H5Br2N, which are isomorphous, the steric bulk of the methyl group causes neighboring mol-ecules to become mutually inclined. This prevents the formation of planar or nearly planar sheets, which were observed in the tri-chloro and tri-bromo analogs. Instead of CN/NC?Br contacts, tetra-meric Br?Br contacts are observed. These contacts form tetra-gonally puckered sheets parallel to (001). The CN/NC and methyl groups are grouped at the peaks and troughs. Both mol-ecules lie across crystallographic mirror planes; thus, the methyl H atoms are disordered over two sets of sites with equal occupancy. The title nitrile is a redetermination. The refinement converged at R[F2 > 2?(F2)] = 0.020, whereas the original determination [Gleason & Britton, (1976 ?). Cryst. Struct. Commun.5, 229-232] had R = 0.112.

| S-EPMC5730251 | biostudies-literature

(5S,6R)-6-Bromo-6-methyl-5-phenyl-3,4,5,6-tetra-hydro-2H-cyclo-penta-[b]pyran-7-one.

Project description:The title compound, C(15)H(15)BrO(2), was synthesized by a Brønsted acid-catalysed domino electrocyclization-halogenation reaction. The five-membered ring is essentially planar (r.m.s. deviation 0.006?Å) and forms a dihedral angle of 72.7?(3)° with the attached phenyl ring. The six-membered heterocycle adopts a half-chair conformation. The crystal packing is stabilized by a C-H?O contact.

| S-EPMC3201490 | biostudies-literature

6,8-Di-bromo-3-nitro-2-phenyl-2H-chromene.

Project description:In the title compound, C15H9Br2NO3, the chromene unit is not quite planar (r.m.s. deviation from planarity = 0.0888?Å). The di-hydro-pyran ring adopts an envelope conformation with the phenyl-substituted C atom fused to the di-hydro-pyran ring as the flap. The dihedral angle between the plane defined by this C atom and the adjacent C and O atoms and the mean plane of the di-hydro-pyran ring excluding the phenyl-substituted C atom is 25.1?(3)°. The dihedral angle between the mean plane of the chromene unit and the phenyl ring is 85.7?(1)°. The crystal structure features C-H?O hydrogen bonds and Br?O contacts [3.289?(3)?Å] involving the nitro O atoms.

| S-EPMC3685035 | biostudies-literature

4-(4-Methoxy-phen-yl)-4-methyl-2,6-diphenyl-4H-thio-pyran.

Project description:The asymmetric unit of the title compound, C(25)H(22)OS, comprises two similar 4-(4-methoxy-phen-yl)-4-methyl-2,6-diphenyl-4H-thio-pyran mol-ecules. In each, the six-membered thio-pyran ring adopts a planar conformation (r.m.s. deviation of 0.041Å for the ring in one mol-ecule and 0.008?Å in the other). The methoxy-phenyl substituent is in a pseudo-axial position. The crystal studied is an inversion twin, with a domain ratio of 0.39?(6).

| S-EPMC2968567 | biostudies-literature

N-[(2,6-Di-ethyl-phen-yl)carbamo-thio-yl]-2,2-di-phenyl-acetamide.

Project description:In the title compound, C25H26N2OS, the diethyl-substituted benzene ring forms dihedral angles of 67.38?(9) and 55.32?(9)° with the terminal benzene rings. The mol-ecule adopts a trans-cis conformation with respect to the orientations of the di-phenyl-methane and 1,3-di-ethyl-benzene groups with respect to the S atom across the C-N bonds. This conformation is stabilized by an intra-molecular N-H?O hydrogen bond, which generates an S(6) ring. In the crystal, pairs of N-H?S hydrogen bonds link the mol-ecules into inversion dimers, forming R 2 (2)(6) loops. The dimer linkage is reinforced by a pair of C-H?S hydrogen bonds, which generate R 2 (2)(8) loops. Weak C-H?? and ?-? [centroid-centroid seperation = 3.8821?(10)?Å] inter-actions also occur in the crystal structure.

| S-EPMC3685105 | biostudies-literature

4,6-Di-bromo-N-{3-[(4,6-di-bromo-2,3-di-methyl-phenyl)imino]butan-2-yl-idene}-2,3-di-methyl-aniline.

Project description:The title compound, C20H20Br4N2, is a product of the condensation reaction of 4,6-di-bromo-2,3-di-methyl-aniline and butane-2,3-dione. The mol-ecule has a center of symmetry at the mid-point of the central C-C bond. The dihedral angle between the benzene ring and the 1,4-di-aza-butadiene plane is 78.3?(2)°. Niether hydrogen bonding nor aromatic stacking is observed in the crystal structure.

| S-EPMC3790371 | biostudies-literature

2-[2-(2,6-Di-chloro-benz-yloxy)-2-phenyl-eth-yl]-2H-indazole.

Project description:In the title compound, C22H18Cl2N2O, the indazole ring system is approximately planar [maximum deviation = 0.031 (2) Å], its mean plane is oriented at 3.17 (4) and 19.34 (4)° with respect to the phenyl and benzene rings. In the crystal, weak C-H⋯π inter-actions link the mol-ecules into supra-molecular chains running along the b-axis direction.

| S-EPMC3998539 | biostudies-literature

5,6-Dimethyl-4-phenyl-2H-pyran-2-one.

Project description:In the title compound, C(13)H(12)O(2), the dihedral angle between the pyran-one and phenyl rings is 57.55?(9)°. In the crystal, the mol-ecules are linked by ?-? stacking inter-actions between the parallel pyran-one rings of neighboring mol-ecules with distances of 3.5778?(11)?Å and 3.3871?(11)?Å between the planes. C-H?O interactions also occur.

| S-EPMC3344077 | biostudies-literature

1-(2-Bromo-4-chloro-phen-yl)-3,3-di-methyl-thio-urea.

Project description:In the title compound, C9H10BrClN2S, the di-methyl-thio-urea group is twisted from the benzene ring plane by 54.38?(6)°. In the crystal, the amino groups are involved in the formation of N-H?S hydrogen bonds, which link the mol-ecules into chains along [010]. Weak C-H?Cl inter-actions further link these chains into layers parallel to the ab plane.

| S-EPMC4051011 | biostudies-literature

4-Hy-droxy-6-methyl-3-[3-(thio-phen-2-yl)acrylo-yl]-2H-pyran-2-one.

Project description:The title compound, C13H10O4S, crystallizes with two mol-ecules in the asymmetric unit in which the rings make dihedral angles of 3.9?(1) and 6.0?(1)°; this planarity is due in part to the presence of an intra-molecular O-H?O hydrogen bond, which generates an S(6) ring in each mol-ecule. Both mol-ecules represent E isomers with respect to the central C=C bond. In the crystal, mol-ecules are linked by C-H?O inter-actions into a three-dimensional network.

| S-EPMC3629580 | 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