Browse
Submit Data
Databases
API
Help

Dataset Information

19 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

N-(2-Nitro-phenyl-carbamothio-yl)acetamide.

ABSTRACT: In the title compound, C(9)H(9)N(3)O(3)S, the benzene ring and the N-carbamothio-ylacetamide unit are oriented at a dihedral angle of 54.82?(4)°. The dihedral angle between the ring and its attached nitro group is 28.54?(12)°. An intra-molecular, bifurcated N-H?(O,O) hydrogen bond generates two S(6) rings. In the crystal, inversion dimers linked by pairs of N-H?S hydrogen bonds generate R(2) (2)(8) loops. Weak C-H?O inter-actions link the dimers.

SUBMITTER: Shahwar D

PROVIDER: S-EPMC3344673 | biostudies-literature | 2012 May

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

N-(2-Nitro-phenyl-carbamothio-yl)acetamide.

Shahwar Durre D Tahir M Nawaz MN Chohan Muhammad Mansha MM Khan Muhammad Akmal MA Ahmad Nadeem N

Acta crystallographica. Section E, Structure reports online 20120428 Pt 5

In the title compound, C(9)H(9)N(3)O(3)S, the benzene ring and the N-carbamothio-ylacetamide unit are oriented at a dihedral angle of 54.82 (4)°. The dihedral angle between the ring and its attached nitro group is 28.54 (12)°. An intra-molecular, bifurcated N-H⋯(O,O) hydrogen bond generates two S(6) rings. In the crystal, inversion dimers linked by pairs of N-H⋯S hydrogen bonds generate R(2) (2)(8) loops. Weak C-H⋯O inter-actions link the dimers. ...[more]

PMID: 22590435

Similar Datasets

N-(Diethyl-carbamothio-yl)-4-nitro-benzamide.

Project description:In the title compound, C(12)H(15)N(3)O(3)S, the 4-nitro and carbonyl groups are nearly coplanar with the benzene ring [C-C-N-O = -175.72?(14) and C-C-C-O = 172.75?(14)°]. The diethyl-carbamothioyl group is twisted significantly from the plane of the benzene ring [C-N-C-N = -89.79?(15)°] with the S atom pointing away from each of these groups [C-N-C-S = 91.12?(14)°]. In the crystal, an inter-molecular N-H?O hydrogen bond, which forms an infinite polymeric chain along the c axis, and weak C-H?O and C-H?S hydrogen bonds are observed.

| S-EPMC2983343 | biostudies-literature

N-[(2-Hydr-oxy-1-naphthyl)(3-nitro-phenyl)meth-yl]acetamide.

Project description:The title compound, C(19)H(16)N(2)O(4), is of inter-est as a precursor to biologically active substituted quinolines and related compounds. The dihedral angle between the naphthalene ring system and the benzene ring is 81.9?(1)°. The crystal structure is stabilized by N-H?O inter-molecular hydrogen bonds, linking the mol-ecules into pairs around a center of symmetry. The crystal structure is further stabilized by inter-molecular O-H?O hydrogen bonds, which link the mol-ecules into chains running along a axis. An intra-molecular C-H?O short contact is also present.

| S-EPMC2968788 | biostudies-literature

N-(Phenyl-sulfon-yl)acetamide.

Project description:In the title compound, C(8)H(9)NO(3)S, the N-H bond is in an anti-periplanar conformation with respect to the C=O bond. The crystal packing is stabilized by N-H?O hydrogen bonds, generating C(4) chains propagating in [001].

| S-EPMC2979412 | biostudies-literature

N-(1,5-Dimethyl-3-oxo-2-phenyl-2,3-di-hydro-1H-pyrazol-4-yl)-2-(4-nitro-phen-yl)acetamide.

Project description:In the title compound, C19H18N4O4, the nitro-phenyl and phenyl rings are twisted by 67.0 (6) and 37.4 (4)°, respectively, with respect to the pyrazole ring plane [maximum deviation = 0.0042 (16) Å]. The dihedral angle between the mean planes of the phenyl rings is 59.3 (3)°. The amide group, with a C-N-C-C torsion angle of 177.54 (13)°, is twisted away from the plane of the pyrazole ring in an anti-periplanar conformation. In the crystal, N-H⋯O hydrogen bonds involving the carbonyl group on the pyrazole ring and the amide group, together with weak C-H⋯O inter-actions forming R 2 (2)(10) graph-set motifs, link the mol-ecules into chains along [100]. Additional weak C-H⋯O inter-actions involving the nitro-phenyl rings further link the mol-ecules along [001], also forming R 2 (2)(10) graph-set motifs, thereby generating (010) layers.

| S-EPMC4051092 | biostudies-literature

N-(2-Nitro-phenyl-sulfon-yl)-N-(4-nitro-phenyl-sulfon-yl)methyl-amine.

Project description:In the crystal structure of the title compound, C(13)H(11)N(3)O(8)S(2), mol-ecules are linked by inter-molecular C-H?O hydrogen bonds into zigzag chains running parallel to the c axis. Centrosymmetrically related chains are further stabilized by aromatic ?-? stacking inter-actions [centroid-centroid distance = 3.749?(3)?Å] involving adjacent 4-nitro-benzene rings. Intra-molecular C-H?O hydrogen bonds are also present.

| S-EPMC2959441 | biostudies-literature

2,2-Dichloro-N-(3-nitro-phen-yl)acetamide.

Project description:The conformation of the N-H bond in the structure of the title compound (3NPDCA), C(8)H(6)Cl(2)N(2)O(3), is anti to the meta-nitro group, similar to that in the structures of 2-chloro-N-(3-nitro-phen-yl)acetamide (3NPCA) and 2,2,2-trichloro-N-(3-nitro-phen-yl)acetamide (3NPTCA), and the meta-chloro group in 2,2-dichloro-N-(3-chloro-phen-yl)acetamide (3CPDCA). The geometric parameters of 3NPDCA are similar to those of 2,2-dichloro-N-phenyl-acetamide, 3CPDCA, 3NPCA, 3NPTCA and other acetanilides. Inter-molecular N-H?O hydrogen bonds link the mol-ecules into chains running along the b axis.

| S-EPMC2960440 | biostudies-literature

N-(2-Chloro-phenyl-sulfon-yl)acetamide.

Project description:The asymmetric unit of the title compound, C(8)H(8)ClNO(3)S, contains two independent mol-ecules in which the C-S-N-C torsion angles are -71.7?(3) and 61.2?(3)°. The benzene rings and the SO(2)-NH-CO-C segments form dihedral angles of 80.2?(1) and 88.1?(2)° in the two independent mol-ecules. In the crystal, inter-molecular N-H?O hydrogen bonds link the mol-ecules into chains in the b-axis direction.

| S-EPMC3089153 | biostudies-literature

2,2-Dichloro-N-(phenyl-sulfon-yl)-acetamide.

Project description:The conformation of the N-H and C=O bonds in the title compound, C(8)H(7)Cl(2)NO(3)S, is trans. The benzene ring and the SO(2)-NH-CO-C group form a dihedral angle of 79.75?(8)°. Mol-ecules are connected via N-H?O hydrogen bonds to form linear supra-molecular chains.

| S-EPMC2962148 | biostudies-literature

2,2,2-Trimethyl-N-(phenyl-sulfon-yl)-acetamide.

Project description:The N-H and C=O bonds of the SO(2)-NH-CO group in the title compound, C(11)H(15)NO(3)S, are anti to each other. The asymmetric unit contains two independent mol-ecules. The benzene rings form dihedral angles of 83.19?(8) and 76.01?(10)° with the mean planes of the C(2)NOS fragments. The mol-ecules are linked into chains parallel to the b axis by inter-molecular N-H?O hydrogen bonds.

| S-EPMC2962045 | biostudies-literature

N-(2-Methyl-phenyl-sulfon-yl)acetamide.

Project description:In the mol-ecular structure of the title compound, C(9)H(11)NO(3)S, the N-H and C=O bonds are anti to each other, while the amide H atom is syn with respect to the ortho-methyl group in the benzene ring. The C-S-N-C torsion angle is -58.2?(2)°, indicating a twist in the mol-ecule. In the crystal, N-H?O hydrogen bonds link the mol-ecules into chains along the c axis.

| S-EPMC3089077 | 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