Browse
Submit Data
Databases
API
Help

Dataset Information

17 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

Crystal structure of N-(3-benzoyl-4,5,6,7-tetra-hydro-1-benzo-thio-phen-2-yl)benzamide.

ABSTRACT: In the title compound, C22H19NO2S, the cyclo-hexene ring adopts a half-chair conformation. The dihedral angles between the plane of the thio-phene ring and those of its amide- and carbonyl-bonded benzene rings are 7.1?(1) and 59.0?(2)°, respectively. An intra-molecular N-H?O hydrogen bond generates an S(6) ring. In the crystal, very weak aromatic ?-? stacking inter-actions [centroid-centroid separation = 3.9009?(10)?Å] are observed.

SUBMITTER: Kaur M

PROVIDER: S-EPMC4186148 | biostudies-literature | 2014 Sep

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

Crystal structure of N-(3-benzoyl-4,5,6,7-tetra-hydro-1-benzo-thio-phen-2-yl)benzamide.

Kaur Manpreet M Jasinski Jerry P JP Yathirajan H S HS Yamuna Thammarse S TS Byrappa K K

Acta crystallographica. Section E, Structure reports online 20140801 Pt 9

In the title compound, C22H19NO2S, the cyclo-hexene ring adopts a half-chair conformation. The dihedral angles between the plane of the thio-phene ring and those of its amide- and carbonyl-bonded benzene rings are 7.1 (1) and 59.0 (2)°, respectively. An intra-molecular N-H⋯O hydrogen bond generates an S(6) ring. In the crystal, very weak aromatic π-π stacking inter-actions [centroid-centroid separation = 3.9009 (10) Å] are observed. ...[more]

PMID: 25309274

Similar Datasets

[2-(Benzyl-idene-amino)-4,5,6,7-tetra-hydro-benzo[b]thio-phen-3-yl](phen-yl)methanone.

Project description:In the title compound, C22H19NOS, the cyclo-hexene ring of the tetra-hydro-benzo-thio-phenyl ring system adopts a slightly distorted half-chair conformation and is twisted slightly [7.5?(8)° for the major disorder component] from the mean plane of the thio-phene ring. The dihedral angles between the mean planes of the thio-phene ring and the phenyl rings are 65.7?(3) and 8.3?(4)°. The phenyl rings are twisted with respect to each other by 73.8?(7)°. Disorder was modeled for four C atoms of the cyclo-hexene ring over two sets of sites with an occupancy ratio of 0.659?(2):0.341?(2). In the crystal, a single weak C-H?O inter-action links the mol-ecules into [001] chains.

| S-EPMC4011224 | biostudies-literature

Crystal structure of 1,3-bis-(4-hexyl-5-iodo-thio-phen-2-yl)-4,5,6,7-tetra-hydro-2-benzo-thio-phene.

Project description:In the crystal structure of the title compound, C28H36I2S3, a terthio-phene monomer, the central thio-phene unit is arranged anti-coplanar to the two outer thio-phene rings. There are two crystallographically independent mol-ecules in the asymmetric unit, which show different conformations. In one mol-ecule, the dihedral angles between the inner and the two outer thiophene rings are 15.7?(3) and 3.47?(3)°, whereas these values are 4.2?(3) and 11.3?(3)° for the second mol-ecule. Differences are also found in the arrangement of the hexyl chains: in one of the two molecules, both chains are nearly in plane to the central moiety, whereas in the second molecule, only one chain is in plane and the other one is nearly perpendicular to the central moiety. Some of the C atoms are disordered and were refined using a split model with occupancy ratios of 0.65:0.35 and 0.70:0.30 in the two mol-ecules.

| S-EPMC4257205 | biostudies-literature

{2-[(1H-Indol-3-yl-methyl-idene)amino]-4,5,6,7-tetra-hydro-benzo[b]thio-phen-3-yl}(phen-yl)methanone.

Project description:The title compound, C24H20N2OS, crystallizes with two independent mol-ecules (A and B) in the asymmetric unit, in each of which the cyclo-hexene rings adopt half-chair conformations. The mean plane of the indole ring is twisted from those of the phenyl and thio-phene rings by 69.0?(7) and 8.3?(5)°, respectively, in mol-ecule A and by 65.4?(9) and 6.7?(5)°, respectively, in mol-ecule B. The dihedral angles between the mean planes of the phenyl and thio-phene rings are 63.0?(4) and 58.8?(9)° in mol-ecules A and B, respectively. In the crystal, N-H?O hydrogen bonds lead to the formation of an infinite chain along [101]. In addition, ?-? stacking inter-actions are observed involving the thio-phene and pyrrole rings of the two mol-ecules, with a shortest inter-centroid distance of 3.468?(2)?Å.

| S-EPMC3998588 | biostudies-literature

Crystal structure of 3-benzoyl-2-[(5-bromo-2-hydroxy-3-meth-oxy-benzyl-idene)amino]-4,5,6,7-tetra-hydro-benzo[b]thio-phene.

Project description:In the cyclo-hexene ring of the title compound, C23H20BrNO3S, the -(CH2)4- atoms are positionally disordered [occupancy ratio = 0.753 (6):0.247 (6)]. The ring has a half-chair conformation for both the major and minor components. The dihedral angles between the mean plane of the thio-phene ring and those of the benzene and phenyl rings are 35.2 (4) and 57.7 (3)°, respectively. The planes of the two aryl rings are twisted with respect to each other by 86.4 (6)°. In the mol-ecule, there is an O-H⋯N hydrogen bond forming an S(6) ring motif. In the crystal, mol-ecules are linked via C-H⋯O hydrogen bonds, forming chains parallel to [100].

| S-EPMC4384575 | biostudies-literature

Crystal structure of 2-amino-N-(2-fluoro-phen-yl)-4,5,6,7-tetra-hydro-1-benzo-thio-phene-3-carboxamide.

Project description:In the title compound, C15H15FN2OS, the dihedral angle between the planes of the benzo-thio-phene ring system and the fluoro-benzene ring is 3.74?(14)°. The six-membered ring of the benzo-thio-phene moiety adopts a half-chair conformation. The mol-ecular conformation is consolidated by intra-molecular N-H?F and N-H?O hydrogen bonds. In the crystal, mol-ecules are linked by N-H?O hydrogen bonds, generating C(6) [001] chains.

| S-EPMC4645083 | biostudies-other

{2-[(2-Hy-droxy-benzyl-idene)amino]-4,5,6,7-tetra-hydro-1-benzo-thio-phen-3-yl}(phen-yl)methanone.

Project description:In the title compound, C22H19NO2S, the cyclo-hexene ring adopts a slightly distorted half-chair conformation. The dihedral angles between the mean planes of the thio-phene ring and the phenyl and 2-hy-droxy-phenyl rings are 70.4?(5) and 12.1?(9)°, respectively. The phenyl and 2-hy-droxy-phenyl rings are twisted with respect to one another by 81.0?(6)°. A short intra-molecular O-H?N hydrogen bond is observed. In the crystal, weak C-H?O inter-actions link the mol-ecules into zigzag chains diagonally along [100] .

| S-EPMC3998550 | biostudies-other

2-(2-Nitro-anilino)-4,5,6,7-tetra-hydro-benzo[b]thio-phene-3-carbonitrile.

Project description:The title compound, C(15)H(13)N(3)O(2)S, was synthesized by the reaction of 2-amino-5,6,7,8-tetra-hydro-4H-cyclo-hepta-[b]thio-phene-3-carbonitrile and o-fluoro-nitro-benzene. The dihedral angle between the thio-phene and nitro-phenyl rings is 75.15?(2)°. In the crystal, inter-molecular N-H?N and C-H?O inter-actions lead to the formation of a supra-molecular chain extending along the c-axis direction.

| S-EPMC2983395 | biostudies-literature

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

Project description:In the mol-ecule of the title compound, C(18)H(12)N(2)OS, 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 16.0?(1)°. The 4-substituted aromatic ring is bent away from the pyridine ring by 59.5?(2)° (for the major disordered thienyl component) in order to avoid crowding the cyanide substituent. In the crystal, two mol-ecules are linked by a pair of N-H?O hydrogen bonds to form a centrosymmetric dimer. The thienyl ring is disordered over two sites in a 72.7?(2):27.3 ratio.

| S-EPMC3200622 | biostudies-literature

{2-[(4-Nitro-benzyl-idene)amino]-4,5,6,7-tetrahydro-1-benzo-thio-phen-3-yl}(phen-yl)methanone.

Project description:In the title compound, C22H18N2O3S, disorder is found in the benzoyl group (A and B), as well as for four C atoms of the cyclo-hexene ring. Two orientations were modeled in a 0.583?(5):0.417?(5) ratio. The cyclo-hexene ring is in a distorted chair conformation. The dihedral angles between the mean plane of the thio-phene ring and the 4-nitro-benzene and phenyl rings are 30.9?(8) and 64.8?(3) (A) and 62.4?(7)° (B). The mean planes of the 4-nitro-benzene and the phenyl rings are almost perpendicular to each other, with dihedral angles of 85.4?(1) (A) and 83.9?(8)° (B). An extensive array of weak C-H?O inter-actions consolidate mol-ecules into a three-dimensional architecture, forming chains along [001] and [010] and layers parallel to (011).

| S-EPMC4051066 | 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-other

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