Browse
Submit Data
Databases
API
Help

Dataset Information

0 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

(1R,4aS,10aR)-1,4a-Dimethyl-N-[(morpholin-4-yl)carbothio-yl]-7-(propan-2-yl)-1,2,3,4,4a,9,10,10a-octa-hydro-phenanthrene-1-carboxamide.

ABSTRACT: In the title compound, C(25)H(36)N(2)O(2)S, the cyclo-hexane and morpholine rings adopt chair conformations. The cyclo-hexene and cyclo-hexane rings form a trans ring junction with the two methyl groups in axial positions. The N-H and C=O bonds in the urea group are anti to each other. The crystal structure is stabilized by inter-molecular N-H?O hydrogen bonds.

SUBMITTER: Rao XP

PROVIDER: S-EPMC3011422 | biostudies-other | 2010

REPOSITORIES: biostudies-other

ACCESS DATA

Json Xml

Publications

(1R,4aS,10aR)-1,4a-Dimethyl-N-[(morpholin-4-yl)carbothio-yl]-7-(propan-2-yl)-1,2,3,4,4a,9,10,10a-octa-hydro-phenanthrene-1-carboxamide.

Rao Xiao-Ping XP Wu Yong Y Song Zhan-Qian ZQ Shang Shi-Bin SB

Acta crystallographica. Section E, Structure reports online 20101106 Pt 12

In the title compound, C(25)H(36)N(2)O(2)S, the cyclo-hexane and morpholine rings adopt chair conformations. The cyclo-hexene and cyclo-hexane rings form a trans ring junction with the two methyl groups in axial positions. The N-H and C=O bonds in the urea group are anti to each other. The crystal structure is stabilized by inter-molecular N-H⋯O hydrogen bonds. ...[more]

PMID: 21589388

Similar Datasets

(4aS,4bR,7R,10aS)-3,7-Dimethyl-10a-(propan-2-yl)-1,4,4a,4b,5,6,7,8,10,10a-deca-hydro-phenanthrene-1,4-dione.

Project description:In the title compound, C(19)H(26)O(2), the A ring adopts a chair conformation, whereas the B and C rings both adopt distorted half-chair conformations with the quaternary C atom common to both rings lying 0.577 (3) and 0.648 (3) Å out of the approximate plane defined by the remaining five C atoms (r.m.s. deviations = 0.1386 and 0.1156 Å) for the B and C rings, respectively. Mol-ecules are assembled in the crystal through C-H⋯O inter-actions involving both carbonyl O atoms, which lead to supra-molecular chains aligned along the b axis.

| S-EPMC3238859 | biostudies-literature

(4aS,10aS)-7-Hydr-oxy-8-isopropyl-1,1,4a-trimethyl-1,2,3,4,4a,9,10,10a-octa-hydro-phenanthrene: a new diterpenoid compound.

Project description:The new title diterpenoid compound, C(20)H(30)O, is a natural product isolated from Tetra-clinis articulata wood via chloro-form extraction. The asymmetric unit contains four mol-ecules with the same S,S configuration, deduced from the chemical synthesis. Indeed, an overlay analysis, calculated using structure-matching software, shows that the four mol-ecules can be superimposed. The central ring has a half-chair conformation, whereas the saturated ring displays a chair conformation.

| S-EPMC2960765 | biostudies-literature

(E)-(4-Chloro-benzyl-idene){[(1R,4aS,10aR)-7-isopropyl-1,4a-dimethyl-1,2,3,4,4a,9,10,10a-octa-hydro-1-phenanthryl]-methyl}amine.

Project description:The title compound, C(27)H(34)ClN, has been synthesized from 4-chloro-benzaldehyde and dehydro-abietylamine. There are two unique mol-ecules in the unit cell. Each mol-ecule has three chiral centres, which exhibit R, S and R absolute configurations. The two cyclo-hexane rings form a trans ring junction with classical chair and half-chair conformations.

| S-EPMC2977794 | biostudies-literature

2-(4-Isobutyl-phen-yl)-1-(morpholin-4-yl)propan-1-one.

Project description:In the title compound, C(17)H(25)NO(2), the morpholine ring adopts a chair conformation. The benzene ring makes a dihedral angle of 39.81 (13)° with the basal plane of the morpholine group.

| S-EPMC3435664 | biostudies-literature

Crystal structure of 2-[(1R,2R,4aS,8aS)-2-hy-droxy-2,5,5,8a-tetra-methyl-deca-hydro-naphthalen-1-yl]-N-(o-tol-yl)acetamide.

Project description:The title compound, C23H35NO2, is an amide derivative of the lactone (+)-sclareolide, and was synthesized from natural sclareol. In the mol-ecular structure, the two six-membered rings (A and B) of the labdane skeleton are trans-fused, and adopt chair conformations. There is an intra-molecular N-H⋯O hydrogen bond present forming an S(7) ring motif. In the crystal, O-H⋯O hydrogen bonds link the mol-ecules into helical chains propagating along the b-axis direction. The chains are linked via C-H⋯π inter-actions, forming a three-dimensional structure.

| S-EPMC4647428 | biostudies-literature

(4R,4aS,4bS,7R,10aR)-4-Hy-droxy-4a,7-dimethyl-2-(propan-2-yl)-1,4,4a,4b,5,6,7,8,10,10a-deca-hydro-phenanthren-1-one.

Project description:In the title compound, C(19)H(28)O(2), the A ring adopts a chair conformation, and each of the B and C rings adopts a distorted half-chair conformation with the methine C atom in the CH(2)C(H)C(=O) residue, common to both rings, lying 0.6397 (19) and 0.6328 (18) Å out of the approximate plane defined by the remaining five C atoms (r.m.s. deviations = 0.0791 and 0.0901 Å for rings B and C, respectively). Helical supra-molecular chains along the a axis mediated by hy-droxy-carbonyl O-H⋯O hydrogen bonds feature in the crystal packing.

| S-EPMC3247520 | biostudies-literature

N-Phenyl-2-(propan-2-yl-idene)-hydrazine-carboxamide.

Project description:In the title compound, C(10)H(13)N(3)O, the hydrazinecarboxamide N-N-C(=O)-N unit is nearly planar [maximum deviation = 0.018?(2)?Å] and is inclined at a dihedral angle of 8.45?(10)° with respect to the plane of the phenyl ring. The mol-ecular structure is stabilized by an intra-molecular C-H?O hydrogen bond which generates an S(6) ring motif. In the crystal, mol-ecules are linked into an inversion dimer by pairs of N-H?O and C-H?O hydrogen bonds.

| S-EPMC3295459 | biostudies-literature

2-(6-Meth-oxy-naphthalen-2-yl)-1-(morpholin-4-yl)propan-1-one.

Project description:In the title compound, C(18)H(21)NO(3), the naphthalene group and the basal plane of the morpholine ring (r.m.s. deviations = 0.0177 and 0.0069 Å, respectively) are oriented at a dihedral angle of 44.0 (2)°. In the crystal, mol-ecules are linked by C-H⋯π inter-actions.

| S-EPMC3435663 | biostudies-literature

(4R*,4aS*,4bS*,5R*,10aR*)-4-Hy-droxy-4a,5-dimethyl-2-(propan-2-yl)-1,4,4a,4b,5,6,7,8,10,10a-deca-hydro-phenan-thren-1-one.

Project description:In the title compound, C(19)H(28)O(2), the A ring adopts a chair conformation. Both the B and C rings adopt envelope conformations with the C atoms common to both rings and adjacent to the carbonyl and hydroxyl groups, respectively, lying 0.604 (3) and 0.634 (3) Å out of the mean planes defined by the remaining five C atoms of rings B and C, respectively (r.m.s. deviations = 0.0100 and 0.0157 Å, respectively). The formation of linear supra-molecular C(7) chains along the a axis mediated by hy-droxy-O-H⋯O(carbon-yl) hydrogen bonds is the most prominent feature of the crystal packing.

| S-EPMC3238985 | biostudies-literature

Steviamine, a new class of indolizidine alkaloid [(1R,2S,3R,5R,8aR)-3-hydroxy-meth-yl-5-methyl-octa-hydro-indolizine-1,2-diol hydro-bromide].

Project description:X-ray crystallographic analysis of the title hydro-bromide salt, C(10)H(20)N(+)·Br(-), of (1R,2S,3R,5R,8aR)-3-hydroxy-meth-yl-5-methyl-octa-hydro-indolizine-1,2-diol defines the absolute and relative stereochemistry at the five chiral centres in steviamine, a new class of polyhydroxy-lated indolizidine alkaloid isolated from Stevia rebaudiana (Asteraceae) leaves. In the crystal structure, mol-ecules are linked by inter-molecular O-H?Br and N-H?Br hydrogen bonds, forming double chains around the twofold screw axes along the b-axis direction. Intra-molecular O-H?O inter-actions occur.

| S-EPMC2971327 | 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