Browse
Submit Data
Databases
API
Help

Dataset Information

0 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

1,3-Dimethyl-5,6,7,8-tetra-hydro-4H-cyclo-hepta-[c]thio-phene-4,8-dione.

ABSTRACT: In the title compound, C(11)H(12)O(2)S, the C and S atoms of the central thio-phene and the methyl groups, and the two carbonyl groups of the cyclo-hepta-nedione are almost coplanar [maximum deviation from the mean plane = 0.221?(2)?Å]. The packing is stabilized by ?-? inter-actions between the conjugated thio-phenes, the shortest centroid-centroid distance between thio-phene rings being 3.9759?(10)?Å.

SUBMITTER: Yu L

PROVIDER: S-EPMC3011565 | biostudies-literature | 2010 Nov

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

1,3-Dimethyl-5,6,7,8-tetra-hydro-4H-cyclo-hepta-[c]thio-phene-4,8-dione.

Yu Lijuan L Yin Yinghui Y Zhou Xiaole X Li Renjie R Peng Tianyou T

Acta crystallographica. Section E, Structure reports online 20101120 Pt 12

In the title compound, C(11)H(12)O(2)S, the C and S atoms of the central thio-phene and the methyl groups, and the two carbonyl groups of the cyclo-hepta-nedione are almost coplanar [maximum deviation from the mean plane = 0.221 (2) Å]. The packing is stabilized by π-π inter-actions between the conjugated thio-phenes, the shortest centroid-centroid distance between thio-phene rings being 3.9759 (10) Å. ...[more]

PMID: 21589521

Similar Datasets

2-(2-Nitro-anilino)-5,6,7,8-tetra-hydro-4H-cyclo-hepta-[b]thio-phene-3-carbonitrile.

Project description:The title compound, C(16)H(15)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 thio-phene and nitro-phenyl rings and amino and carbonitrile groups are coplanar with a maximum deviation of 0.046?(2)?Å and a dihedral angle of 0.92?(6)° between the rings. The cyclo-hepta ring adopts a chair conformation. Intra-molecular N-H?O and C-H?S inter-actions occur. In the crystal, the mol-ecules form layers that are linked by ?-? stacking inter-actions between the thio-phene and benzene rings [centroid-centroid distances = 3.7089?(12) and 3.6170?(12)?Å].

| S-EPMC2979624 | biostudies-literature

2-[(2-Hy-droxy-naphthalen-1-yl)methyl-idene-amino]-5,6,7,8-tetra-hydro-4H-cyclo-hepta-[b]thio-phene-3-carbonitrile.

Project description:Two independent mol-ecules, A and B, comprise the asymmetric unit of the title compound, C(21)H(18)N(2)OS, with the difference in the angle of orientation between the naphthalene ring system and the mean plane of the cyclo-heptyl ring [16.13?(1) in A and 11.48?(5)° in B], being evident. The cyclo-heptyl ring adopts a distorted chair conformation in each mol-ecule with r.m.s. deviations of 0.2345?(4) (A) and 0.2302?(4)?Å (B). Intra-molecular O-H?N hydrogen bonding generates planar six-membered S(6) loops with r.m.s. deviations of 0.0099?(1) (A) and 0.0286?(1)?Å (B).

| S-EPMC3569254 | biostudies-literature

Ethyl 2-(3-phenyl-thio-ureido)-5,6-di-hydro-4H-cyclo-penta-[b]thio-phene-3-carboxyl-ate.

Project description:In the title compound, C(17)H(18)N(2)O(2)S(2), the angle between the mean plane defined by the atoms of the 5,6-dihydro-4H-cyclo-penta-[b]thio-phene moiety (r.m.s. deviation = 0.19 Å) and the phenyl ring is 72.8°(2). The mol-ecular conformation is stabilized by an intra-molecular N-H⋯O inter-action, which generates an S(6) ring motif. In the crystal, pairs of N-H⋯S hydrogen bonds link the mol-ecules to form inversion dimers with an R(2) (2)(8) ring motif.

| S-EPMC3414293 | biostudies-literature

2,5-Dimethyl-7,8,9,10-tetra-hydro-cyclo-hepta-[b]indol-6(5H)-one.

Project description:In the title mol-ecule, C(15)H(17)NO, the dihedral angle between the benzene and pyrrole rings is 1.45?(13)°. The cyclo-heptene ring adopts a slightly distorted boat conformation. In the crystal structure, inter-molecular C-H?O hydrogen bonds are found.

| S-EPMC3009033 | biostudies-literature

Benzo[1,2-b:4,5-b']dithio-phene-4,8-dione.

Project description:The title mol-ecule, C(10)H(4)O(2)S(2), is situated on a crystallographic center of inversion. In the crystal, weak hydrogen bonding contributes to the packing of the mol-ecules.

| S-EPMC3344548 | biostudies-literature

4-Imino-2,7-dimethyl-5,6,7,8-tetra-hydro-4H-1-benzothieno[2,3-d]pyrimidin-3-amine.

Project description:In the title compound, C(12)H(16)N(4)S, the fused benzothio-phene and the pyrimidine rings are coplanar [dihedral angle = 1.61 (6)°]. Three C atoms of the cyclohexene ring (at positions 3, 6 and 7) are disordered over two sites with an occupancy ratio of 0.702 (8):0.298 (8). The cyclo-hexene ring in both the major and minor components adopts a half-chair conformation. The crystal structure is stabilized by N-H⋯N and C-H⋯N inter-actions, resulting in the formation of inversion dimers with R(2) (2)(10) and R(2) (2)(12) graph-set motifs.

| S-EPMC3414924 | biostudies-literature

(4S)-3-Methyl-5,6,7,8-tetra-hydro-4H-spiro-[[1,2]oxazolo[5,4-b]quinoline-4,3'-indole]-2',5-dione.

Project description:In the title compound, C18H15N3O3, the dihedral angle between the mean planes of the quinoline and indole ring systems [r.m.s. deviations = 0.189 (2) and 0.027 (2) Å, respectively] is 88.65 (5)°. The cyclo-hexene ring of the quinoline ring system adopts an envelope conformation with the central -CH2- C atom as the flap. In the crystal, mol-ecules are linked by two pairs of N-H⋯O hydrogen bonds, forming inversion dimers, and enclosing R 2 (2)(14) ring motifs. This arrangement results in the formation of chains propagating along [100].

| S-EPMC3998324 | biostudies-literature

3,3-Dimethyl-1,2,3,4-tetra-hydro-cyclo-penta-[b]indole-1,2-dione (bruceolline E).

Project description:The title compound, C(13)H(11)NO(2), crystallizes with two mol-ecules in the asymmetric unit. The crystal packing is stabilized by N-H?O hydrogen bonds, which link the mol-ecules into chains along [10[Formula: see text]], and weak C-H?O inter-actions.

| S-EPMC3275045 | biostudies-literature

2-Amino-7,7-dimethyl-5-oxo-4-(p-tol-yl)-5,6,7,8-tetra-hydro-4H-chromene-3-carbonitrile.

Project description:In the title mol-ecule, C(19)H(20)N(2)O(2), the cyclo-hexene ring adopts a sofa conformation, while the pyran ring adopts a flattened boat conformation. In the crystal, mol-ecules are linked by N-H?N and N-H?O hydrogen bonds, forming a two-dimensional network parallel to (010).

| S-EPMC3415029 | biostudies-literature

cis-3,3-Dimethyl-3,3a,4,5,6,6a-hexa-hydro-1H-cyclo-penta-[c]furan-1,6-dione.

Project description:The bicyclic mol-ecule of the title compound, C(9)H(12)O(3), contains two five-membered rings with different functional groups, viz. a ketone and an ester. Both rings assume an envelope conformation. The mean planes of these functional groups form a dihedral angle of 60.7?(1)°. The crystal structure exhibits weak inter-molecular C-H?O inter-actions, which link the mol-ecules into zigzag chains extended in the [010] direction. The unit cell contains a racemic mixture of enanti-omers.

| S-EPMC2961720 | 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