Browse
Submit Data
Databases
API
Help

Dataset Information

69 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

2-[(8-Meth-oxy-carbonyl-4b,8-dimethyl-4b,5,6,7,8,8a,9,10-octa-hydro-phenan-thren-3-yl)amino]-3,5-dinitro-benzoic acid ethyl acetate monosolvate.

ABSTRACT: The title compound, C(25)H(27)N(3)O(8)·C(4)H(8)O(2), has a diterpene skeleton in which the fused cyclo-hexane rings exhibit chair and half-chair conformations. An intra-molecular C-H⋯O hydrogen bond occurs. In the crystal, N-H⋯O, O-H⋯O and C-H⋯O hydrogen bonds are observed.

SUBMITTER: Tong B

PROVIDER: S-EPMC3435697 | biostudies-literature | 2012 Sep

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

2-[(8-Meth-oxy-carbonyl-4b,8-dimethyl-4b,5,6,7,8,8a,9,10-octa-hydro-phenan-thren-3-yl)amino]-3,5-dinitro-benzoic acid ethyl acetate monosolvate.

Tong Bihai B Zhang Ye Y

Acta crystallographica. Section E, Structure reports online 20120811 Pt 9

The title compound, C(25)H(27)N(3)O(8)·C(4)H(8)O(2), has a diterpene skeleton in which the fused cyclo-hexane rings exhibit chair and half-chair conformations. An intra-molecular C-H⋯O hydrogen bond occurs. In the crystal, N-H⋯O, O-H⋯O and C-H⋯O hydrogen bonds are observed. ...[more]

PMID: 22969568

Similar Datasets

(4bS,8aS)-1-Isopropyl-4b,8,8-trimethyl-4b,5,6,7,8,8a,9,10-octa-hydro-phenan-thren-2-yl acetate.

Project description:The hemisynthesis of the title compound, C22H32O2, was carried out through direct acetyl-ation reaction of the naturally occurring diterpene totarol [systematic name: (4bS,8aS)-4b,8,8-trimethyl-1-propan-2-yl-5,6,7,8a,9,10-hexa-hydro-phen-an-thren-2-ol]. The mol-ecule is built up from three fused six membered rings, one saturated and two unsaturated. The central unsaturated ring has a half-chair conformation, whereas the other unsaturated ring displays a chair conformation. The absolute configuration is deduced from the chemical pathway. The value of the Hooft parameter [-0.10 (6)] allowed this absolute configuration to be confirmed.

| S-EPMC3998421 | biostudies-literature

(4bS,8aS)-1-Isopropyl-4b,8,8-trimethyl-4b,5,6,7,8,8a,9,10-octa-hydro-phenan-thren-2-yl benzoate.

Project description:The title compound, C27H34O2, was hemisynthesized through direct benzoyl-ation of the naturally occurring meroterpene totarol. The central fused six-membered ring has a half-chair conformation, whereas the terminal six-membered ring displays a chair conformation. The dihedral angle between the fused benzene ring and the benzoyl benzene ring is 73.05 (14)°. The S,S chirality of the mol-ecule is consistent with the synthetic pathway, and confirmed by the refinement of the Flack parameter.

| S-EPMC4158506 | 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

2-Methyl-3,5-dinitro-benzoic acid.

Project description:In the title compound, C(8)H(6)N(2)O(6), the O atoms of the nitro groups, the methyl H atoms and the carboxyl C=O and C-OH groups are disordered over two sets of sites with an occupancy ratio of 0.595 (16):0.405 (16). In the crystal, inversion dimers linked by pairs of O-H⋯O hydrogen bonds arise for both carboxyl disorder components and C-H⋯O bonds and weak C-H⋯π inter-actions consolidate the packing.

| S-EPMC2971392 | biostudies-literature

Poly[(μ-3,5-dinitro-benzoato)(μ-3,5-dinitro-benzoic acid)rubidium].

Project description:The asymmetric unit of the title compound, [Rb(C(7)H(3)N(2)O(6))(C(7)H(4)N(2)O(6))](n), comprises an Rb(+) cation, a 3,5-dinitro-benzoate anion and a 3,5-dinitro-benzoic acid ligand. The Rb(+) cation is nine-coordinated by O atoms from four 3,5-dinitro-benzoate anions and three neutral 3,5-dinitro-benzoic acid ligands. The metal atom is firstly linked by four bridging carboxyl groups, forming a binuclear motif, which is further linked by the nitro groups into a two-dimensional framework along the [110] direction. A short O-H⋯O hydrogen bond between two adjacent carboxy/carboxylate groups occurs.

| S-EPMC3212130 | biostudies-literature

3-Amino-benzonitrile-3,5-dinitro-benzoic acid (1/1).

Project description:The asymmetric unit of the title co-crystal, C(7)H(6)N(2)·C(7)H(4)N(2)O(6), contains two formula units of both components. The crystal structure is stabilized by inter-molecular O-H⋯O, N-H⋯O, N-H⋯N and C-H⋯O hydrogen bonds, generating a two-dimensional wave-like network. π-π stacking inter-actions [centroid-centroid distances = 3.702 (2), 3.660 (2)and 3.671 (2) Å] stabilize the crystal packing.

| S-EPMC3247572 | biostudies-literature

3,4-Dihy-droxy-benzoic acid pyridine monosolvate.

Project description:The asymmetric unit of the title compound, C(7)H(6)O(4)·C(5)H(5)N, consists of one 3,4-dihy-droxy-benzoic acid and one pyridine mol-ecule, both located on general positions. The 3,4-dihy-droxy-benzoic acid mol-ecules are arranged in layers and are connected by inter-molecular O-H⋯O hydrogen bonding, forming channels along the a axis in which the pyridine mol-ecules are located. The pyridine and the acid mol-ecules are additionally linked by strong O-H⋯N hydrogen bonding and by weak π-π stacking inter-actions with centroid-centroid distances between the pyridine rings of 3.727 (2) Å.

| S-EPMC3011498 | biostudies-literature

(E)-2-(Isonicotinoylhydrazonometh-yl)benzoic acid methanol monosolvate.

Project description:The title compound, C(14)H(11)N(3)O(3)·CH(4)O, was synthesized by the condensation reaction of isonicotinohydrazide with an equimolar quantity of 2-formyl-benzoic acid in methanol. The hydrazone mol-ecule displays an E configuration about the C=N bond. The dihedral angel between the pyridine and the benzene rings is 12.04 (5)°. In the crystal structure, mol-ecules are linked by O-H⋯N, O-H⋯O and N-H⋯O hydrogen-bonding inter-actions.

| S-EPMC2970267 | biostudies-literature

2-Meth-oxy-carbonyl-6-nitro-benzoic acid.

Project description:In the title compound, C(9)H(7)NO(6), the dihedral angles between the benzene ring and its three substituents are 29.99 (8)° for the nitro, 67.09 (8)° for the carb-oxy and 32.48 (10)° for the meth-oxy-carbonyl group. In the crystal, one classical O-H⋯O and two nonclassical C-H⋯O contacts link adjacent mol-ecules, forming a three-dimensional structure.

| S-EPMC3414327 | biostudies-literature

2-Amino-pyridinium 2-meth-oxy-carbonyl-4,6-dinitro-phenolate.

Project description:In the title mol-ecular salt, C(5)H(7)N(2) (+)·C(8)H(5)N(2)O(7) (-), the 2-amino-pyridinium cation is essentially planar, with a maximium deviation of 0.015 (1) Å, while the 2-meth-oxy-carbonyl-4,6-dinitro-phenolate anion is slightly twisted away from planarity, with a maximium deviation of 0.187 (1) Å. Deprotonation of the hy-droxy O atom was observed. The cation and anion are connected by four bifurcated N-H⋯(O,O) hydrogen bonds, forming a mol-ecular proton-transfer adduct. The dihedral angle between the pyridinium ring in the cation and the benzene ring in the anion is 3.65 (6)°. Every adduct connects to six neighboring adducts by N-H⋯O and C-H⋯O hydrogen bonds, yielding extended layers parallel to the bc plane. There is a weak π-π inter-action between the benzene rings of two neighboring anions; the inter-planar spacing and the centroid-centroid separation are 3.309 (1) and 3.69 (1) Å, respectively.

| S-EPMC3254471 | 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