Browse
Submit Data
Databases
API
Help

Dataset Information

0 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

4-(4-Bromo-phen-yl)-5-oxo-1,2,3,4,5,6,7,8-octa-hydro-quinazoline-2-thione.

ABSTRACT: The title compound, C(14)H(13)BrN(2)OS, was synthesized from the multicomponent reaction between thio-urea, 4-bromo-benzaldehyde and cyclo-hexane-1,3-dione. The crystal packing is stabilized by inter-molecular N-H?O, N-H?S, C-H?O and C-H?S hydrogen bonds. Br?O inter-actions [3.183?(3)?Å] are also observed in the crystal structure.

SUBMITTER: Xie M

PROVIDER: S-EPMC2977462 | biostudies-other | 2009

REPOSITORIES: biostudies-other

ACCESS DATA

Json Xml

Publications

4-(4-Bromo-phen-yl)-5-oxo-1,2,3,4,5,6,7,8-octa-hydro-quinazoline-2-thione.

Xie Min M Deng Changquan C Zheng Jie J Zhu Yulin Y

Acta crystallographica. Section E, Structure reports online 20090725 Pt 8

The title compound, C(14)H(13)BrN(2)OS, was synthesized from the multicomponent reaction between thio-urea, 4-bromo-benzaldehyde and cyclo-hexane-1,3-dione. The crystal packing is stabilized by inter-molecular N-H⋯O, N-H⋯S, C-H⋯O and C-H⋯S hydrogen bonds. Br⋯O inter-actions [3.183 (3) Å] are also observed in the crystal structure. ...[more]

PMID: 21583656

Similar Datasets

4-(4-Bromo-phen-yl)-8-methyl-2-oxo-1,2,3,4,4a,5,6,7-octa-hydro-quinoline-3-carbonitrile.

Project description:In the title compound, C(17)H(17)BrN(2)O, the N-containing ring adopts an envelope conformation with the C atom carrying the phenyl ring displaced by -0.531?(9)?Å from the plane defined by the remaining five atoms (r.m.s. deviation = 0.0099?Å). The benzene ring is almost orthogonal to the ring to which it is attached, the C(CN)-C-C(Ph)-C(Ph) torsion angle being -101.3?(7)°. The cyclo-hexene ring is disordered over two conformations in a statistical ratio. The most prominent inter-actions in the crystal are pairs of N-H?O hydrogen bonds between inversion-related mol-ecules. The resulting dimers are linked into a three-dimensional architecture by C-H?N, C-H?Br and C-H?? inter-actions.

| S-EPMC3414305 | biostudies-literature

4-(4-Chloro-phen-yl)-8-methyl-2-oxo-1,2,3,4,4a,5,6,7-octa-hydro-quinoline-3-carbonitrile.

Project description:The six-membered N-heterocyclic ring of title compound, C(17)H(17)ClN(2)O, is fused with a methyl-substituted cyclo-hexene ring. The nitro-gen-bearing ring has an envelope conformation with the benzene ring-bearing C atom lying 0.432?(6)?Å out of the plane defined by the other five atoms (r.m.s. deviation 0.011?Å); its benzene substituent is aligned at 84.7?(1)° to the latter plane. The cyclo-hexene ring adopts a half-chair conformation. In the crystal, two mol-ecules are linked about a center of inversion by pairs of N-H?O hydrogen bonds, generating dimers. An ethyl-ene portion is disordered over two orientations in a 1:1 ratio. The crystal studied was a non-merohedral twin with a 15.3?(1)% minor component.

| S-EPMC3201290 | biostudies-literature

Methyl 4-{[6-(4-bromo-phen-yl)-3-oxo-2,3,4,5-tetra-hydro-pyridazin-4-yl]methyl}benzoate.

Project description:The structure of the title compound, C(19)H(17)BrN(2)O(3), consists of two cyclic groups, viz. 4-(meth-oxy-carbon-yl)phenyl and 6-(4-bromo-phen-yl)-3-oxo-2,3,4,5-dihydro-pyridazin-4-yl, which are linked by a methyl-ene spacer. The pyridazine ring is twisted and the dihedral angle between its mean plane and that of the bromo-phenyl mean plane is 17.2?(2)°. The 4-(meth-oxy-carbon-yl)phenyl group shows a quasi-planar conformation, where the dihedral angle between the mean planes of the phenyl ring and carboxyl-ate ester group is 7.9?(4)°. Centrosymmetric inter-molecular N-H?O hydrogen bonds form dimers. These are linked by C-Br?O=C inter-actions [Br?O = 3.10?(1)?Å] to form a one-dimensional polymeric structure running along the [1[Formula: see text]0] direction.

| S-EPMC3089372 | biostudies-literature

4-(4-Bromo-phen-yl)-2-oxo-1,2,5,6-tetra-hydro-benzo[h]quinoline-3-carbonitrile.

Project description:In the mol-ecule of the title compound, C(20)H(13)BrN(2)O, the tetra-hydro-benzo[h]quinoline fused-ring system is buckled owing to the ethyl-ene -CH(2)CH(2)- fragment, the benzene ring and the pyridine ring being twisted by 17.7?(1)°. The 4-substituted aromatic ring is bent away from the pyridine ring by 82.3?(1)° in order to avoid crowding the cyanide substituent. Two mol-ecules are linked by a pair of N-H?O hydrogen bonds to form a centrosymmetric dimer.

| S-EPMC3200630 | biostudies-literature

2-(4-Chloro-phen-yl)-4-phenyl-1,2-di-hydro-quinazoline.

Project description:In the title compound, C20H15ClN2, the pyrimidine ring is in a flattened half-chair conformation. The phenyl and chloro-substituted benzene rings form dihedral angles of 84.97?(5) and 80.23?(4)°, respectively, with the benzene ring of the di-hydro-quinazoline group. The dihedral angle between the phenyl and chloro-substituted benzene rings is 61.71?(5)°. In the crystal, mol-ecules are arranged in inter-secting layers parallel to (101) and (-102), with N-H?N hydrogen bonds linking mol-ecules along [010]. In addition, a weak C-H?? inter-action is observed.

| S-EPMC3884317 | biostudies-literature

Ethyl 4-(3-bromo-phen-yl)-6-methyl-2-oxo-1,2,3,4-tetra-hydro-pyrimidine-5-carboxyl-ate.

Project description:In the title compound, C(14)H(15)BrN(2)O(3), the dihydro-pyrimidin-one ring adopts a boat conformation. In the crystal, adjacent mol-ecules are linked through N-H?O hydrogen bonds forming an R(2) (2)(8) ring motif and generating a zigzag chain extending in [010].

| S-EPMC3011541 | biostudies-literature

N-(3-Bromo-phen-yl)quinazoline-4,6-diamine.

Project description:In the title compound, C(14)H(11)BrN(4), the fused benzene and pyrimidine rings are nearly coplanar, making dihedral angles of 1.26?(14) and 3.53?(15)° in the two independent mol-ecules. In the crystal structure, ?-? stacking inter-actions [centroid-centroid distances = 3.4736?(19) and 3.5416?(19)?Å] and weak N-H?N and N-H?Br inter-actions contribute to the stability of the structure.

| S-EPMC2979868 | biostudies-other

Ethyl 4-(5-bromo-2-hy-droxy-phen-yl)-2,7,7-trimethyl-5-oxo-1,4,5,6,7,8-hexa-hydro-quinoline-3-carboxyl-ate.

Project description:In the title compound, C21H24BrNO4, the dihedral angle between the heterocyclic ring and the pendant aromatic ring is 80.20?(13)°. The hexahydroquinone [i.e. the one with the C=O group] ring adopts a sofa conformation. An intra-molecular O-H?O hydrogen bond generates an S(6) ring motif. The ethyl group is disordered over two sets of sites with a refined site occupancy ratio of 0.633?(10):0.366?(10). In the crystal, mol-ecules are linked by N-H?O inter-actions, forming chains parallel to [101]. There are no significant C-H?? or ?-? inter-actions in the crystal structure.

| S-EPMC3629593 | biostudies-literature

Methyl 9-(4-bromo-phen-yl)-8a,9,9a,10,11,12,13,14a-octa-hydro-8H-benzo[f]chromeno[3,4-b]indolizine-8a-car-box-ylate.

Project description:In the title compound, C(27)H(26)BrNO(3), the mean plane of the naphthalene ring system makes a dihedral angle of 22.0?(1)° with the bromo-substituted benzene ring. The pyrrolidine and piperidine rings exhibit envelope and chair conformations, respectively. An inter-molecular C-H?Br inter-action is observed.

| S-EPMC2970191 | biostudies-literature

5-(4-Bromo-phen-yl)-1,2,3,4-tetra-hydro-benzo[a]phenanthridine.

Project description:The title compound, C(23)H(18)BrN, was synthesized by the reaction of 4-bromo-benzaldehyde, naphthalen-2-amine and cyclo-hexa-none in tetra-hydro-furan, catalyzed by iodine. The saturated six-membered ring adopts a half-chair conformation, and the four vicinal rings form a helical conformation, which results in a significant deviation from planarity for the pyridine ring. In the crystal, a weak C-H?? inter-action occurs, leading to inversion dimers.

| S-EPMC2977753 | 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