Browse
Submit Data
Databases
API
Help

Dataset Information

0 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

2-[(2-Chloro-benzyl-idene)amino]-4,5,6,7-tetra-hydro-1-benzothio-phene-3-carbonitrile.

ABSTRACT: In the title compound, C(16)H(13)ClN(2)S, the mean planes fitted through all non-H atoms of the heterocyclic five-membered and the benzene rings are oriented at a dihedral angle of 5.19?(7)°. In the crystal, a weak C-H?? inter-action occurs, along with weak ?-? inter-actions [cenroid-centroid distance = 3.7698?(11)?Å].

SUBMITTER: Asiri AM

PROVIDER: S-EPMC3200582 | biostudies-literature | 2011 Sep

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

2-[(2-Chloro-benzyl-idene)amino]-4,5,6,7-tetra-hydro-1-benzothio-phene-3-carbonitrile.

Asiri Abdullah M AM Khan Salman A SA Tahir M Nawaz MN

Acta crystallographica. Section E, Structure reports online 20110817 Pt 9

In the title compound, C(16)H(13)ClN(2)S, the mean planes fitted through all non-H atoms of the heterocyclic five-membered and the benzene rings are oriented at a dihedral angle of 5.19 (7)°. In the crystal, a weak C-H⋯π inter-action occurs, along with weak π-π inter-actions [cenroid-centroid distance = 3.7698 (11) Å]. ...[more]

PMID: 22064927

Similar Datasets

2-[(4-Chloro-benzyl-idene)amino]-4,5,6,7-tetra-hydro-1-benzothio-phene-3-carbonitrile.

Project description:In the title compound, C(16)H(13)ClN(2)S, the dihedral angle between the 4-chloro-benzaldehyde moiety and the heterocyclic five-membered ring is 7.21?(17)°. In the crystal, mol-ecules are linked by weak C-H?? inter-actions, generating [100] chains.

| S-EPMC3200595 | biostudies-literature

2-Amino-6-methyl-4,5,6,7-tetra-hydro-1-benzothio-phene-3-carbonitrile.

Project description:In the title compound, C(10)H(12)N(2)S, one of the C atoms of the cyclo-hexene ring (at position 6) and the methyl group attached to it are disordered over two sets of sites in a 0.650 (3):0.350 (3) ratio. The cyclo-hexene ring in both the major and minor occupancy conformers adopts a half-chair conformation. The thio-phene ring is essentially planar (r.m.s. deviation = 0.05 Å). In the crystal, N-H⋯N hydrogen bonds involving the amino groups result in inversion dimers with R(2) (2)(12) graph-set motif. Further N-H⋯N hydrogen bonds involving the amino and carbonitrile groups generate zigzag chains along the a axis.

| S-EPMC3051984 | biostudies-literature

2-Amino-7-oxo-4,5,6,7-tetra-hydro-1-benzothio-phene-3-carbonitrile.

Project description:In the title compound, C(9)H(8)N(2)OS, the benzothio-phene ring is substituted with amino, oxo and carbonitrile groups. The thio-phene ring is essentially planar (r.m.s. deviation = 0.0003 Å), while the cyclo-hexene ring is in a half-chair conformation. In the crystal, N-H⋯O hydrogen bonds generate chains of mol-ecules in a zigzag pattern along the b axis. Pairs of N-H⋯N hydrogen bonds form centrosymmetric head-to-head dimers about inversion centres, corresponding to an R(2) (2)(12) graph-set motif. In addition, rather weak N-H⋯S inter-actions are also present in the structure and the supra-molecular assembly is further consolidated by π-π stacking inter-actions between the benzothio-phene rings, disposed at a distance of 3.742 (3) Å.

| S-EPMC2983310 | biostudies-literature

2-[(1,3-Benzodioxol-5-yl-methyl-idene)amino]-4,5,6,7-tetra-hydro-1-benzothio-phene-3-carbonitrile.

Project description:The title compound, C(17)H(14)N(2)O(2)S, crystallizes with two roughly planar mol-ecules in the asymmetric unit, in which the dihedral angles between the 1,3-benzodioxole-5-carbaldehyde moiety and the heterocyclic five-membered ring are 3.76?(5) and 5.33?(12)°. In each mol-ecule, a short C-H?S contact generates an S(5) ring. In the crystal, pairs of mol-ecules are linked by a weak C-H?N inter-action, forming dimers.

| S-EPMC3213598 | biostudies-literature

2-Amino-4,5,6,7-tetra-hydro-benzo[b]thio-phene-3-carbonitrile.

Project description:The title compound, C(9)H(10)N(2)S, was synthesized according to Gewald procedures by the reaction of cyclo-hexa-none with malonitrile and sulfur in the presence morpholine. The cyclo-hexane ring adopts a half-chair conformation and the thio-phene ring is essentially planar (r.m.s. deviation = 0.05 Å). The crystal packing is stabilized by two inter-molecular N-H⋯N hydrogen bonds, which link the mol-ecules into centrosymmetric rings with graph-set motif R(2) (2)(12).

| S-EPMC3238832 | biostudies-literature

Methyl 2-(2-hydroxy-benzyl-ideneamino)-4,5,6,7-tetra-hydro-1-benzothio-phene-3-carboxyl-ate.

Project description:In the title compound, C(17)H(17)NO(3)S, the cyclohexene ring is essentially planar, with a maximum deviation of 0.006 (1) Å. The cyclo-hexene ring adopts a half-chair conformation. The dihedral angle between the thio-phene and benzene rings is 29.7 (1)°. The mol-ecular structure exhibits intra-molecular O-H⋯O, O-H⋯N and C-H⋯S hydrogen bonds, which generate one S(5) and two S(6) motifs. There is also a C-H⋯π inter-action between the cyclo-hexene ring system and the π-system of the benzene ring.

| S-EPMC2961328 | biostudies-literature

6-Benzyl-2-[(triphenyl-?-phosphanyl-idene)amino]-4,5,6,7-tetra-hydro-thieno[2,3-c]pyridine-3-carbonitrile.

Project description:In the title compound, C(33)H(28)N(3)PS, the P atom has a distorted tetra-hedral PNC(3) environment, formed by the N atom and three aryl rings. No inter-molecular hydrogen-bonding inter-actions or ?-? stacking inter-actions are present in the crystal structure.

| S-EPMC3201343 | biostudies-literature

Ethyl 2-benzamido-4,5,6,7-tetra-hydro-1-benzothio-phene-3-carboxyl-ate.

Project description:The mol-ecule of the title compound, C(18)H(19)NO(3)S, adopts an approximately planar conformation: the thio-phene and phenyl rings form a dihedral angle of 8.13 (11)° while the ethyl ester group (r.m.s. deviation = 0.0217 Å) is inclined at 1.25 (14) and 8.61 (13)°, respectively, to the thio-phene and phenyl rings. An intra-molecular N-H⋯O hydrogen bond with an S(6) ring motif occurs as well as an intra-molecular S⋯O hypervalent inter-action [S⋯O = 2.7369 (18) Å]. The cyclo-hexene ring adopts a half-chair conformation and is disordered over two positions with site occupation factors of 0.641 (6) and 0.359 (6). In the crystal, inversion dimers linked by pairs of O-H⋯O hydrogen bonds generate R(2) (2)(10) loops.

| S-EPMC2983258 | biostudies-literature

Ethyl 2-acet-amido-4,5,6,7-tetra-hydro-1-benzothio-phene-3-carboxyl-ate.

Project description:In the title compound, C(13)H(17)NO(3)S, the dihedral angles between the thio-phene ring and the ethyl ester and acetamide groups are 5.21 (13) and 10.06 (16)°, respectively. The cyclo-hezene ring adopts a half-chair conformation. An S(6) ring is formed due to an intra-molecular N-H⋯O hydrogen bond. In the crystal, mol-ecules are linked by C-H⋯O inter-actions between the tetra-hydro-1-benzothio-phene unit and the ethyl ester group, forming C(7) chains propagating along the b-axis direction.

| S-EPMC3393310 | biostudies-literature

2-[(1Z)-(9-Ethyl-9H-carbazol-3-yl)methyl-eneamino]-4,5,6,7-tetra-hydro-1-benzothio-phene-3-carbonitrile-benzene (2/1).

Project description:In the title compound, 2C(24)H(21)N(3)S·C(6)H(6), the two independent Schiff base mol-ecules (A and B) in the asymmetric unit differ in the orientation of the tetra-hydro-benzothio-phene ring system with respect to the carbazole ring system by 180° rotation about the C-C bond in the C-C=N-C linkage. The two mol-ecules also differ in the orientation of the ethyl groups [C-N-C-C torsion angle of 90.7?(3)° in mol-ecule A, and -79.4?(3)° in mol-ecule B]. In mol-ecule B, two methyl-ene C atoms of the cyclo-hexene ring are disordered over two sites with occupancies of 0.58?(1) and 0.42?(1). The cyclo-hexene rings in both mol-ecules adopt half-chair conformations. The dihedral angle between the thio-phene ring and the carbazole ring system is 8.07?(9)° in mol-ecule A [3.10?(9)° in mol-ecule B]. In the crystal structure, the independent mol-ecules are linked into dimers by inter-molecular C-H?N hydrogen bonds. In addition, C-H?? inter-actions are observed.

| S-EPMC2979233 | 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