Browse
Submit Data
Databases
API
Help

Dataset Information

0 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

2-Bromo-N-(dibenzyl-carbamothioyl)benzamide.

ABSTRACT: The 2-bromo-benzoyl group in the title compound, C(22)H(19)BrN(2)OS, adopts an E conformation with respect to the thiono S atom across the N-C bond. In the crystal structure, the mol-ecule is stablized by N-H?O inter-molecular hydrogen bonds, forming a one-dimensional chain along the b axis.

SUBMITTER: Nasir MF

PROVIDER: S-EPMC3089282 | biostudies-literature | 2011 May

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

2-Bromo-N-(dibenzyl-carbamothioyl)benzamide.

Nasir Mohd Faizal Md MF Hassan Ibrahim N IN Wan Daud Wan Ramli WR Yamin Bohari M BM Kassim Mohammad B MB

Acta crystallographica. Section E, Structure reports online 20110429 Pt 5

The 2-bromo-benzoyl group in the title compound, C(22)H(19)BrN(2)OS, adopts an E conformation with respect to the thiono S atom across the N-C bond. In the crystal structure, the mol-ecule is stablized by N-H⋯O inter-molecular hydrogen bonds, forming a one-dimensional chain along the b axis. ...[more]

PMID: 21754516

Similar Datasets

4-Bromo-N-(di-n-propyl-carbamothioyl)-benzamide.

Project description:The synthesis of the title compound, C(14)H(19)BrN(2)OS, involves the reaction of 4-bromo-benzoyl chloride with potassium thio-cyanate in acetone followed by condensation of the resulting 4-bromo-benzoyl isothio-cyanate with di-n-propyl-amine. Typical thio-urea carbonyl and thio-carbonyl double bonds, as well as shortened C-N bonds, are observed in the title compound. The short C-N bond lengths in the centre of the mol-ecule reveal the effects of resonance in this part of the mol-ecule. The asymmetric unit of the title compound contains two crystallographically independent mol-ecules, A and B. There is very little difference between the bond lengths and angles of these mol-ecules. In mol-ecule B, one di-n-propyl group is twisted in a -anti-periplanar conformation with C-C-C-H = -179.1?(3)° and the other adopts a -synclinal conformation with C-C-C-H = -56.7?(4)°; in mol-ecule A the two di-n-propyl groups are twisted in + and -anti-periplanar conformations, with C-C-C-H = -179.9?(3) and 178.2?(3)°, respectively. In the crystal, the mol-ecules are linked into dimeric pairs via pairs of N-H?S hydrogen bonds.

| S-EPMC2968555 | biostudies-literature

N-Benzyl-carbamothioyl-2-chloro-benzamide.

Project description:In the title compound, C(15)H(13)ClN(2)OS, the dihedral angles between the sulfourea group and the benzene ring and the chloro-benzene ring are 35.8?(6) and 81.6?(6)° respectively. An intra-molecular N-H?O inter-action occurs. In the crystal, a combination of inter-molecular ?-? stacking inter-actions [centroid-centroid distance = 4.0616?(16)?Å] and N-H?S hydrogen bonds stabilizes the structure.

| S-EPMC3006700 | biostudies-literature

4-Bromo-thio-benzamide.

Project description:The title compound, C(7)H(6)BrNS, crystallizes with two mol-ecules in the asymmetric unit. The dihedral angles between the aromatic ring and the thio-amide fragment are 23.6?(4) and 20.5?(3)° in the two mol-ecules. In the crystal, there are inter-molecular N-H?S hydrogen-bonding inter-actions between the amine group and the S atoms.

| S-EPMC2969588 | biostudies-literature

4-Bromo-N-phenyl-benzamide.

Project description:The mol-ecule of the title benzamide derivative, C(13)H(10)BrNO, is twisted with the dihedral angle between the phenyl and 4-bromo-phenyl rings being 58.63?(9)°. The central N-C=O plane makes dihedral angles of 30.2?(2) and 29.2?(2)° with the phenyl and 4-bromo-phenyl rings, respectively. In the crystal, mol-ecules are linked by N-H?O hydrogen bonds into chains along [100]. C-H?? contacts combine with the N-H?O hydrogen bonds, to form a three-dimensional network.

| S-EPMC3344194 | biostudies-literature

4-Bromo-N-(diisopropoxyphosphor-yl)benzamide.

Project description:In the title compound, C(13)H(19)BrNO(4)P, the crystal structure is stabilized by inter-molecular N-H?O hydrogen bonds between the phosphoryl O atom and the amide N atom which link the mol-ecules into centrosymmetric dimers. These dimers are further packed into stacks along the c axis by inter-molecular C-H?O and C-H?? inter-actions.

| S-EPMC2971034 | biostudies-literature

4-Bromo-N-(diethyl-carbamothio-yl)-benzamide.

Project description:The synthesis of the title compound, C(12)H(15)BrN(2)OS, involves the reaction of 4-bromo-benzoyl chloride with potassium thio-cyanate in dry acetone, followed by condensation of 4-bromo-benzoyl isothio-cyanate with diethyl-amine. The carbonyl and thio-carbonyl bond lengths indicate that these correspond to double bonds. The short C-N bond lengths reveal the effects of resonance in this part of the mol-ecule. The conformation of the mol-ecule with respect to the thio-carbonyl and carbonyl units is twisted, with torsion angles of -5.7?(3) and 87.2?(2)°. The N atom of the diethyl-amine group is sp(2)-hybridized: the sum of the angles around the N atom is 359.97?(14)°. The two diethyl groups are twisted in + and - anti-periplanar conformations with angles of -179.89 and 179.92°. In the crystal structure, the mol-ecules form infinite chains via an inter-molecular N-H?O inter-action.

| S-EPMC2968358 | biostudies-literature

N-(3-Bromo-phen-yl)-3,4,5-trimethoxy-benzamide.

Project description:In the title compound, C(16)H(16)BrNO(4), the dihedral between the planes of the aromatic rings is 7.74?(18)°. The amide group is tilted with respect to the bromo- and meth-oxy-substituted aromatic rings by 36.3?(8) and 35.2?(8)°, respectively. The meta-meth-oxy groups are essentially in-plane with the aromatic ring [dihedral angles CH(3)-O-C-C = -4.6?(4) and -2.5?(4)°]. The para-meth-oxy group is markedly displaced from the ring plane [dihedral angle CH(3)-O-C-C = -72.5?(4)°]. The crystal packing is stabilized by N-H?O hydrogen bonds linking the mol-ecules into chains running along the b axis.

| S-EPMC2969324 | biostudies-literature

N-(4-Bromo-phen-yl)-3,5-dinitro-benzamide.

Project description:The title mol-ecule, C(13)H(8)BrN(3)O(5), is slightly twisted, with the dihedral angle between the two benzene rings being 5.9?(1)°. In the crystal, N-H?O hydrogen bonds link the mol-ecules into one-dimensional chains running along [101]. Further stabilization of the crystal structure is provided by ?-? inter-actions [shortest centroid-centroid distance = 3.6467?(17)?Å].

| S-EPMC3254366 | biostudies-literature

4-Bromo-N-(2-nitro-phen-yl)benzamide.

Project description:The title nitro-phenyl benzamide, C13H9BrN2O3, with two mol-ecules in the asymmetric unit, has dihedral angles of 16.78 (15) and 18.87 (14)° between the benzene rings. An intra-molecular N-H⋯O hydrogen bond is observed in each mol-ecule. In the crystal, the molecules are linked by weak C-H⋯O inter-actions; halogen-halogen inter-actions are also observed [Br⋯Br = 3.4976 (7) Å]. These inter-actions form R (2) 2(10), R (2) 2(15) and R (6) 6(32) edge-fused rings along [010].

| S-EPMC3998505 | biostudies-literature

N-(4-Bromo-phen-yl)-4-nitro-benzamide.

Project description:In the title compound, C(13)H(9)BrN(2)O(3), the dihedral angle between the mean planes of the two benzene rings is 3.6 (7)°. The amide group is twisted by 28.1 (6) and 31.8 (3)° from the mean planes of the 4-bromo-phenyl and 4-nitro-benzene rings, respectively. The crystal packing features weak inter-molecular N-H⋯O and C-H⋯O hydrogen bonds resulting in a three-dimensional network.

| S-EPMC3051426 | 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