Browse
Submit Data
Databases
API
Help

Dataset Information

28 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

(Z)-3-(2-Meth-oxy-benz-yl)-1,5-benzo-thia-zepin-4(5H)-one.

ABSTRACT: In the title compound, C(17)H(15)NO(2)S, the seven-membered thia-zepine ring adopts a distorted twist-boat conformation. The dihedral angle between the mean planes of the benzothia-zepin ring system and the attached benzene ring is 47.7 (1)°. In the crystal, pairs of N-H⋯O hydrogen bonds link inversion-related mol-ecules into dimers, generating R(2) (2)(8) ring motifs. These dimers are further connected into a chain along the a axis by C-H⋯O hydrogen bonds, resulting in R(2) (2)(14) ring motifs. The crystal packing also features C-H⋯π inter-actions.

SUBMITTER: Selvakumar R

PROVIDER: S-EPMC3393937 | biostudies-literature |

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Similar Datasets

(Z)-3-(3,4-Di-meth-oxy-benz-yl)-1,5-benzo-thia-zepin-4(5H)-one.

Project description:In the title compound, C18H17NO3S, the thia-zepine ring adopts a slightly distorted twist-boat conformation. The dihedral angle between the mean plane of the benzo-thia-zepin ring system and the benzene ring is 60.3?(1)°. In the crystal, mol-ecules are linked by two pairs of inversion-related N-H?O and C-H?O hydrogen bonds, generating alternating R 2 (2)(8) and R 2 (2)(6) ring motifs, respectively, in a zigzag supra-molecular chain that runs along the c axis. These chains stack along the a axis via S?C [3.424?(2)?Å] contacts. A three-dimensional supra-molecular network is consolidated by C-H?? and ?-? inter-actions [inter-centroid distance between di-meth-oxy-benzene rings = 3.815?(1)?Å]. The crystal studied was a non-merohedral twin, with a refined value of the minor twin fraction of 0.2477?(6) .

| S-EPMC3648241 | biostudies-literature

(Z)-3-(2,4-Dichloro-benz-yl)-1,5-benzo-thia-zepin-4(5H)-one.

Project description:In the title compound, C16H11Cl2NOS, the seven-membered thia-zepine ring adopts a distorted twist-boat conformation. The dihedral angle between the mean plane of the benzothia-zepine ring system and the benzene ring is 78.6 (1)°. The mol-ecular conformation is stabilized by a weak intra-molecular C-H⋯Cl hydrogen bond, which generates an S(5) ring motif. In the crystal, pairs of N-H⋯O hydrogen bonds link inversion-related mol-ecules into dimers, generating R 2 (2)(8) ring motifs. The crystal packing also features alternating π-π inter-actions between benzothia-zepine benzene rings [inter-centroid distance = 3.740 (3) Å] and dichloro-benzene rings [inter-centroid distance = 3.882 (3) Å] to consolidate a three-dimensional architecture.

| S-EPMC3629614 | biostudies-literature

(Z)-3-(4-Chloro-benz-yl)-1,5-benzothia-zepin-4(5H)-one.

Project description:In the title compound, C(16)H(12)ClNOS, the seven-membered thia-zepine ring adopts a distorted twisted boat conformation. The dihedral angle between the least-squares planes of the 1,5-benzothia-zepine ring system and the benzene ring is 50.2 (1)°. In the crystal, pairs of N-H⋯O hydrogen bonds link centrosymmetrically related mol-ecules into dimers, generating R(2) (2)(8) ring motifs. The crystal packing is further stabilized by π-π inter-actions [centroid-centroid distance = 3.763 (2) Å].

| S-EPMC3393941 | biostudies-literature

(Z)-3-(2-Chloro-benz-yl)-1,5-benzothia-zepin-4(5H)-one.

Project description:In the crystal structure of the title compound, C(16)H(12)ClNOS, the mol-ecules are linked into centrosymmetric R(2) (2)(8) dimers via pairs of N-H⋯O hydrogen bonds. The seven-membered ring adopts a boat conformation.

| S-EPMC3394062 | biostudies-literature

2-(Furan-2-yl)-5-(2-nitro-benz-yl)-2,3-dihydro-1,5-benzothia-zepin-4(5H)-one.

Project description:The title compound, C(20)H(16)N(2)O(4)S, was prepared by introduction of a 2-nitro-benzyl group to 2-(furan-2-yl)-2,3-dihydro-1,5-benzothia-zepin-4(5H)-one via an alkaline-catalysed reaction. The thia-zepine ring adopts a twist-boat conformation. The furan ring is oriented at dihedral angles of 56.75?(14) and 10.82?(14)° with respect to the two benzene rings, while the two benzene rings make a dihedral angle of 62.96?(10)°. Weak inter-molecular C-H?O hydrogen bonds occur in the crystal structure.

| S-EPMC3050135 | biostudies-literature

Crystal structure of (Z)-3-(4-meth-oxy-benzyl-idene)-2,3-di-hydro-benzo[b][1,4]thia-zepin-4(5H)-one.

Project description:In the title compound, C17H15NO2S, the two C atoms linking the S and carbonyl C atoms of the seven-membered thia-zepine ring are disordered over two sites, with occupancies of 0.511 (4) and 0.489 (4); both disorder components adopt distorted twist-boat conformations. In the crystal, N-H⋯O and C-H⋯O hydrogen bonds link inverted-related mol-ecules into dimers, incorporating R 1 (2)(6) and R 2 (2)(8) ring motifs; the acceptor carbonyl O atom is bifurcated. These dimers are further linked by C-H⋯O hydrogen bonds, forming supra-molecular tapes running along the a axis.

| S-EPMC4331881 | biostudies-literature

7-Bromo-3,3-dibutyl-8-meth-oxy-2,3-di-hydro-1,5-benzothia-zepin-4(5H)-one.

Project description:In the title compound C18H26BrNO2S, the thia-zepine ring adopts a boat conformation. The dihedral angle between the mean planes through the benzene ring and the four C atoms making up the basal plane of the boat is 35.8 (2)°. In the crystal, inversion dimers linked by pairs of N-H⋯O hydrogen bonds generate R 2 (2)(8) loops.

| S-EPMC3770397 | biostudies-literature

1,5-Bis[(2-meth-oxy-eth-oxy)meth-yl]-1,5-naphthyridine-4,8(1H,5H)-dione.

Project description:The complete mol-ecule of the title compound, C(16)H(22)N(2)O(6), is generated by crystallographic inversion symmetry. The conformation of the N-C-O-C fragment of the side chain is approximately gauche [torsion angle = -74.84 (17)°]. In the crystal, weak C-H⋯O inter-actions link the mol-ecules.

| S-EPMC3274977 | biostudies-literature

(Z)-3-Benzyl-1,5-benzothia-zepin-4(5H)-one.

Project description:In the crystal structure of the title compound, C(16)H(13)NOS, mol-ecules are linked into cyclic centrosymmetric R(2) (2)(8) dimers via pairs of N-H?O hydrogen bonds. The seven-membered ring adopts a boat conformation.

| S-EPMC3414268 | biostudies-literature

(Z)-3-(3,4-Dimeth-oxy-benzyl-idene)-2,3-dihydro-1,5-benzothia-zepin-4(5H)-one.

Project description:In the title compound, C18H17NO3S, the seven-membered thia-zepine ring adopts a slightly distorted sofa conformation. The dihedral angle between the mean plane of the benzothia-zepine ring system and the benzene ring is 5.9 (1)°. The mol-ecular conformation is stabilized by an intra-molecular C-H⋯S hydrogen bond, which generates an S(7) ring motif. In the crystal, N-H⋯O and C-H⋯O hydrogen bonds link inversion-related mol-ecules into dimers, incorporating R 1 (2)(6) and R 2 (2)(8) ring motifs; the acceptor O atom is bifurcated. These dimers are further linked by C-H⋯O hydrogen bonds, forming supra-molecular tapes running along the a axis. These are connected into the three-dimensional architecture by C-H⋯π inter-actions.

| S-EPMC3629613 | 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