Browse
Submit Data
Databases
API
Help

Dataset Information

14 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

Crystal structure of (9S,10S)-10-eth-oxy-9-hy-droxy-6,6,9-trimethyl-3-pentyl-7,8,9,10-tetra-hydro-6H-benzo[c]chromen-1-yl 4-methyl-benzene-sulfonate.

ABSTRACT: In the structure of the title compound, C30H40O6S, the cyclo-hexene and heterocyclic rings are linked by a double bond. The cyclo-hexene ring has a half-chair conformation (the methyl-ene group adjacent to the hy-droxy substituent lies above the remaining atoms) and the hy-droxy and eth-oxy groups have equatorial and bis-ectional dispositions, respectively. The heterocyclic ring has an envelope conformation (with the CMe2 C atom being the flap). The dihedral angle between the aromatic rings is 53.88 (10)°. A long intra-molecular C-H⋯S inter-action is noted. In the mol-ecular packing, hy-droxy-O-H⋯O(sulfonate) hydrogen bonds lead to a helical chain along [010]. Connections between chains are of the type methyl-C-H⋯O(sulfonate) and lead to supra-molecular layers that lie parallel to (001). The studied crystal was an inversion twin.

SUBMITTER: Gul W

PROVIDER: S-EPMC4719990 | biostudies-literature |

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Similar Datasets

(6aR,10aR)-6,6,9-Trimethyl-3-pentyl-6a,7,8,10a-tetra-hydro-6H-benzo[c]-chromen-1-yl 4-methyl-benzene-sulfonate.

Project description:In the crystal structure of the title compound, C(28)H(36)O(4)S, the p-tolyl ring is inclined at 35.8° to the aromatic ring. The cyclohexene ring adopts a boat conformation and the heterocyclic ring is in a slightly distorted screw boat conformation.

| S-EPMC2960686 | biostudies-literature

3-Acetyl-2-fluoro-6H-benzo[c]chromen-6-one.

Project description:The title compound, C15H9FO3, was obtained in a one-pot synthesis by Suzuki-Miyaura cross-coupling and nucleophilic substitution reaction of 4'-chloro-2',5'-di-fluoro-aceto-phenone with o-(meth-oxy-carbon-yl)phenyl-boronic acid. The asymmetric unit contains two crystallographically independent mol-ecules related by a non-crystallographic inversion centre. There are face-to-face stacking inter-actions between the aromatic rings of the benzoate and aceto-phenone units of the symmetry-independent mol-ecules [centroid-centroid distances = 3.870 (3) and 3.986 (3) Å]. In the crystal, mol-ecules are further assembled via stacking inter-actions along the a-axis direction. One of the mol-ecules inter-acts with its inversion equivalent [centroid-centroid distance between the aromatic rings of the benzoate and aceto-phenone units = 3.932 (3) Å], and the other inter-acts with its twofold axis equivalent [centroid-centroid distance between the aromatic rings of aceto-phenone units = 3.634 (3) Å].

| S-EPMC3998574 | biostudies-literature

Diastereodivergent Synthesis of Hexahydro-6H-benzo[c]chromen-6-one Derivatives Catalyzed by Modularly Designed Organocatalysts.

Project description:The diastereodivergent synthesis of hexahydro-6H-benzo[c]chromen-6-one derivatives with good to high diastereoselectivities (up to 98:2 d.r.) and enantioselectivities (up to >99?% ee) has been achieved by using a domino Michael/Michael/hemiacetalization reaction between trans-2-hydroxy-?-nitrostyrenes and trans-7-oxo-5-heptenals followed by oxidation. With use of appropriate modularly designed organocatalysts (MDOs) that are self-assembled in situ from amino acid derivatives and cinchona alkaloid derivatives, two different diastereomers of the desired hexahydro-6H-benzo[c]chromen-6-ones are obtained from the same substrates.

| S-EPMC6548622 | biostudies-literature

4,7,8-Trimethyl-2H-chromen-2-one.

Project description:The mol-ecule of the title compound, C(12)H(12)O(2), is essentially planar, with a maximum deviation from the mean plane of all non-H atoms of 0.038 (1) Å for the methyl C atom in the 8-position. The crystal structure is characterized by anti-parallel π-π stacking along the c axis, with centroid-centroid distances as short as 3.866 (1) Å. In the crystal, C-H⋯O hydrogen bonds connect the mol-ecules across the stacks into ribbons in the a-axis direction.

| S-EPMC3343979 | biostudies-literature

cis-(9S,10S)-Methyl 1-propyl-1,2,3,4-tetra-hydro-β-carboline-3-carboxyl-ate.

Project description:The title compound, C(16)H(20)N(2)O(2), was synthesized from (S)-tryptophan methyl ester hydro-chloride and butyraldehyde. The absolute configuration 9S,10S was assigned on the basis of the unchanging chirality of the C9 centre. The NH group of the indole ring is involved in inter-molecular N-H⋯O hydrogen bonding, while the NH group of the six-membered ring is not. This latter ring has a half-chair conformation.

| S-EPMC2960416 | biostudies-literature

Crystal structure of 7,8,9,10-tetra-hydro-benzo[b]naphtho-[2,1-d]furan.

Project description:In the title compound, C16H14O, the cyclo-hexene ring has a half-chair conformation. The mean plane, calculated through all non-H atoms of the mol-ecule, except for the central CH2 atoms of the cyclo-hexene ring, which deviate by 0.340 (3) and -0.369 (3) Å from this mean plane, has an r.m.s. deviation of 0.012 Å. In the crystal, there are C-H⋯π contacts present, resulting in the formation of zigzag chains propagating along the [010] direction.

| S-EPMC4704761 | biostudies-literature

(1R,2R,5R,6R,9S,10S,13S,14S)-1,6,7,8,9,14,15,16,17,17-Decachloro-penta-cyclo-[12.2.1.1.0.0]octa-deca-7,15-diene.

Project description:The title compound, C(18)H(14)Cl(10), is a decachlorinated commercial flame retardant. The structure determination confirms the relative stereochemistry. The central eight-membered ring is in a chair-type conformation. In the crystal structure, there are no significant inter-molecular inter-actions and mol-ecules are separated by normal van der Waals distances.

| S-EPMC2961698 | biostudies-literature

1,6,6-Trimethyl-1H-chromeno[6,7-d]thia-zol-2(6H)-one.

Project description:The title compound, C(13)H(13)NO(2)S, was prepared by a thermocyclization reaction from 3-methyl-6-(2-methyl-but-3-yn-2-yl-oxy)benzo[d]thia-zol-2(3H)-one. In the crystal structure, the methyl-thia-zole unit is planar, while the pyran ring assumes a screw-boat conformation. Intra-molecular C-H⋯O hydrogen bonding helps to stabilize the molecular structure.

| S-EPMC2961216 | biostudies-literature

2-[2-(Trimethyl-silyl)eth-yl]isoindoline-1,3-dione.

Project description:In the course of our studies of silicon-containing anti-cancer compounds, the title compound, C(13)H(17)NO(2)Si, was synthesized. The geometrical parameters including the geometry about the Si atom are typical. The mol-ecules form dimers via a weak C-H?O inter-action described by the graph set R(2) (2)(10). The dimers are assembled in rows stacked in the crystallographic b-axis direction via ?-? inter-actions with a 3.332?(3)?Å separation between the rows.

| S-EPMC2980030 | biostudies-literature

2,5,7-Trimethyl-3-phenyl-sulfinyl-1-benzo-furan.

Project description:The title compound, C(17)H(16)O(2)S, was prepared by the oxidation of 2,5,7-trimethyl-3-phenyl-sulfanyl-1-benzofuran with 3-chloro-peroxy-benzoic acid. The O atom and the phenyl group of the phenyl-sulfinyl substituent lie on opposite sides of the plane of the benzofuran fragment. The phenyl ring is nearly perpendicular to the plane of the benzofuran unit [88.30 (9)°] and is tilted slightly towards it. No π-π or C-H⋯π inter-actions are observed between neighbouring mol-ecules in the crystal structure because of steric hindrance induced by the three methyl groups.

| S-EPMC2962028 | 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