Browse
Submit Data
Databases
API
Help

Dataset Information

0 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

3?-Chloro-5?-cholestan-6-one.

ABSTRACT: The asymmetric unit of the title compound, C(27)H(45)ClO, consists of two crystallographically independent mol-ecules. In both mol-ecules, the three cyclo-hexane rings in the steroid fused-ring systems adopt chair conformations, while the cyclo-pentane ring adopts a half-chair conformation in one mol-ecule and an envelope conformation in the other. In the crystal, the mol-ecules are linked into a two-dimensional network by weak C-H?O hydrogen bonds. The crystal studied is a nonmerohedral twin with a refined ratio of twin components of 0.264?(3):0.736?(3).

SUBMITTER: Yusufzai SK

PROVIDER: S-EPMC3344147 | biostudies-literature | 2012 Apr

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

3β-Chloro-5α-cholestan-6-one.

Yusufzai Samina Khan SK Osman Hasnah H Rahim Aisyah Saad Abdul AS Arshad Suhana S Razak Ibrahim Abdul IA

Acta crystallographica. Section E, Structure reports online 20120328 Pt 4

The asymmetric unit of the title compound, C(27)H(45)ClO, consists of two crystallographically independent mol-ecules. In both mol-ecules, the three cyclo-hexane rings in the steroid fused-ring systems adopt chair conformations, while the cyclo-pentane ring adopts a half-chair conformation in one mol-ecule and an envelope conformation in the other. In the crystal, the mol-ecules are linked into a two-dimensional network by weak C-H⋯O hydrogen bonds. The crystal studied is a nonmerohedral twin wi ...[more]

PMID: 22606150

Similar Datasets

(20S)-20-Acetamido-18-chloro-5α-pregnan-3β-yl acetate.

Project description:In the title compound, C(25)H(40)ClNO(3), prepared by the thermolysis of (20S)-O,N-diacetyl-20-amino-N-chloro-3β-hydr-oxy-5α-pregnane, the three six-membered rings adopt chair conformations while the five-membered ring is in an envelope conformation. The ester group attached to ring A is in an equatorial position. All the rings are trans-fused. Intra-molecular C-H⋯O and C-H⋯Cl inter-actions occur. The crystal structure is stabilized by inter-molecular N-H⋯O and C-H⋯O inter-actions close contacts occur.

| S-EPMC2983833 | biostudies-literature

6β-Chloro-5α-hydr-oxy-20-oxopregnan-3β-yl acetate.

Project description:The title steroid, C(23)H(35)ClO(4), is a pregnane derivative prepared by ring opening of the corresponding 5α,6α-ep-oxy steroid with BiCl(3). There are two symmetry-independent mol-ecules in the asymmetric unit that show no significant differences concerning bond lengths and angles. The conformation of the six-membered rings in both mol-ecules is close to a chair form, while the five-membered ring adopts an envelope conformation. All rings in both mol-ecules are trans-fused. The mol-ecules are held together by an extensive O-H⋯O hydrogen-bonding network.

| S-EPMC2962054 | biostudies-literature

3β-Acet-oxy-5α-cholestan-6-one 2-cyano-acetyl-hydrazone.

Project description:The asymmetric unit of the title compound, C(32)H(51)N(3)O(3), consists of two crystallographically independent mol-ecules, A and B; the 2-methyl-pentane group of mol-ecule A and the propane group of mol-ecule B are each disordered over two sets of sites, with refined site-occupancies of 0.825 (5):0.175 (5) and 0.630 (18):0.370 (18), respectively. In both mol-ecules, the three cyclo-hexane rings in the steroid fused ring systems adopt chair conformations while the cyclo-pentane rings adopt envelope and twist conformations in mol-ecules A and B, respectively. In the crystal, N-H⋯O and C-H⋯O hydrogen bonds link the two independent mol-ecules together, generating R(2) (1)(7) and R(2) (2)(8) ring motifs.

| S-EPMC3275224 | biostudies-literature

3β-Chloro-cholest-5-en-7-one.

Project description:The title compound, C(27)H(43)ClO, is a steroid derivative composed of a saturated carbon fused-ring framework with an alkyl side chain. The A and C rings have chair conformations and the B and D rings assume half-chair conformations. The cholesterol side chain is fully extended with a gauche, trans conformation of the terminal methyl groups. In the crystal structure, the molecules are aligned in an antiparallel fashion, forming alternate layers. These layers are then linked via C-H⋯O hydrogen bonds, forming a three-dimensional network.

| S-EPMC2983643 | biostudies-literature

3β-Chloro-6-[2-(2-cyano-acet-yl)hydrazin-1-yl-idene]-5α-cholestane.

Project description:The asymmetric unit of the title compound, C(30)H(48)ClN(3)O, contains two mol-ecules, A and B. In both mol-ecules, the three cyclo-hexane rings in the steroid fused ring systems adopt chair conformations, while the cyclo-pentane rings adopt envelope and twist conformations in mol-ecules A and B, respectively. In mol-ecule B, the cyano group is disordered over two orientations with refined site-occupancies of 0.593 (8) and 0.407 (8). An intra-molecular C-H⋯N inter-action forms an S(10) ring in both mol-ecules. In the crystal, mol-ecules are linked by N-H⋯O, C-H⋯O and C-H⋯N inter-actions, resulting is chains propagating along the a-axis direction.

| S-EPMC3344016 | biostudies-literature

3β,6α-Diacet-oxy-5,9α-dihy-droxy-5α-cholest-7-en-11-one.

Project description:The title compound, C31H48O7, a polyoxygenated steroid, was obtained by chemical oxidation of 7-de-hydro-cholesteryl acetate. The mol-ecular geometry features trans A/B and C/D junctions at the steroid core with the acetyl groups in the equatorial position and a fully extended conformation for the alkyl side chain. A chair conformation is observed for rings A and C while ring B adopts a half-chair conformation. The five-membered ring D has an envelope conformation, with the C atom bearing the methyl group at the flap. The terminal isopropyl group and one acetyl group are disordered over two sets of sites with 0.774 (8):0.226 (8) and 0.843 (7):0.157 (7) ratios, respectively. An intra-molecular S(6) O-H⋯O hydrogen-bonding motif involving a hy-droxy donor and acceptor is observed. In the crystal, chains of mol-ecules running along the b axis are formed via O-H⋯O hydrogen bonds between hy-droxy donors and carbonyl acceptors of the ordered acetyl group, giving rise to a C(14) motif. The chains are wrapped around the 21 screw axes.

| S-EPMC3770383 | biostudies-literature

(22E,24R)-3β,5α,9α-Trihy-droxy-ergosta-7,22-dien-6-one monohydrate.

Project description:The title ergosterol compound, C(28)H(44)O(4)·H(2)O, is composed of four fused rings (three six-membered and one five-membered) and a side chain. It is a derivative of ergosterol and was isolated from a marine-derived halotolerant fungus, Cladosporium cladosporioides PXP-49. In the crystal, mol-ecules are assembled by classical O-H⋯O hydrogen bonds, forming a two-dimensional network, with base vectors [100] and [010]. The absolute configuration was assigned from the measured optical rotation and reference to the literature. An intra-molecular O-H⋯O hydrogen bond occurs.

| S-EPMC3089332 | biostudies-literature

Androstane-3β,5α,6β,17β-tetrol tri-hydrate.

Project description:The title hydrated tetrol, C(19)H(32)O(4)·3H(2)O, was synthesized by stereoselective reduction of the compound 3β,5α,6β-trihy-droxy-androstan-17-one. All rings are fused trans. The organic mol-ecules are connected head-to-tail along the c axis via O-H⋯O hydrogen bonds. Layers of water mol-ecules in the ab plane inter-connect these chains. A quantum chemical ab initio Roothan Hartree-Fock calculation of the isolated mol-ecule gives values for the mol-ecular geometry close to experimentally determined ones, apart from the C-O bond lengths, whose calculated values are significantly smaller than the measured ones, probably a consequence of the involvement of the C-OH groups in the hydrogen-bonding network.

| S-EPMC3151997 | biostudies-literature

6β-Acetamido-5α-hydroxy-cholestan-3β-yl acetate.

Project description:The title steroid, C(31)H(53)NO(4), was prepared from the corresponding 5α,6α-epoxy-cholestane. The conformation of the six-membered rings is close to a chair form, while the five-membered ring adopts a twist conformation. The hydroxyl and acetamide groups are in axial positions. The nucleophilic species bound to the steroid nucleus at position 6 by the β-face, whereas the hydroxyl group at position 5 has α-orientation. All rings are trans-fused. The crystal packing shows that the mol-ecules related by twofold symmetry exist as O-H⋯O hydrogen-bonded dimers.

| S-EPMC2959794 | biostudies-literature

3β,6β-Diacet-oxy-5,9α-dihy-droxy-5α-cholest-7-en-11-one acetic acid 0.04-solvate.

Project description:The title compound, C31H48O7·0.04CH3COOH, is a polyoxy-genated steroid obtained by selective chemical oxidation of 7-de-hydro-cholesteryl acetate. The asymmetric unit comprises three mol-ecules of the steroid (Z' = 3) and a mol-ecule of acetic acid which has occupancy factor 0.131 (5). The geometric parameters of the independent mol-ecules do not reveal significant differences. In one mol-ecule, the terminal isopropyl group is disordered over two sets of sites with occupancy ratio 0.869 (5):0.131 (5). The three mol-ecules reveal different hydrogen-bonding patterns. Each of them is involved in an intra-molecular S(6) hydrogen-bonding motif, involving hy-droxy groups as donor and acceptor. In the crystal, two independent mol-ecules form dimers through hydrogen bonding between an OH donor and an acetate carbonyl acceptor, giving rise to R 2 (2)(16) ring patterns. A single hydrogen bond between the OH group and a ketone carbonyl group is observed between two symmetry-independent mol-ecules.

| S-EPMC3685037 | 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