Browse
Submit Data
Databases
API
Help

Dataset Information

13 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-other

Poly[(?-3,5-dinitro-benzoato)(?-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

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?? inter-actions consolidate the packing.

| S-EPMC2971392 | 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. ?-? 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

4-[(4-Amino-phen-yl)sulfon-yl]aniline-3,5-dinitro-benzoic acid (1/1).

Project description:The title compound, C(7)H(4)N(2)O(6)·C(12)H(12)N(2)O(2)S, is a 1:1 cocrystal of the drug dapsone with 3,5-dinitro-benzoic acid. The dihedral angle between the two aromatic rings of the dapsone mol-ecule is 75.4?(2)°, and the dihedral angles between these rings and that of the 3,5-dinitro-benzoic acid are 64.5?(2) and 68.4?(2)°. A strong inter-molecular carb-oxy-lic acid O-H?N(amine) hydrogen bond is found, together with inter-molecular amine N-H?O hydrogen-bonding associations with carboxyl, nitro and sulfone O-atom acceptors. In addition, weak ?-? inter-actions between one of the dapsone benzene rings and the 3,5-dinitro-benzoic acid ring [ring centroid separation = 3.774?(2)?Å] results in a two-dimensional network structure.

| S-EPMC3295457 | biostudies-literature

Bis[6-(3,5-dimethyl-1H-pyrazol-1-yl-?N)picolinato-?N,O]manganese(II) bis-(3,5-dinitro-benzoic acid) solvate.

Project description:In the title complex, [Mn(C(11)H(10)N(3)O(2))(2)]·2C(7)H(4)N(2)O(6), the Mn(II) atom has a disorted octa-hedral coordination formed by four N and two O atoms of two mer-6-(3,5-dimethyl-1H-pyrazol-1-yl)picolinate ligands (DMPP). Each of the two symmetry-independent 3,5-dinitro-benzoic acid mol-ecules is linked to the mol-ecule of the complex via a hydrogen bond involving its carboxylic H atom and one of the DMPP ligands of the complex. However, in one of the DMPP ligands, the non-coordinated carbonyl O atom serves as the hydrogen-bond acceptor, whereas in the second ligand it is the Mn-coordinated O atom which is involved in the hydrogen bonding.

| S-EPMC2961712 | biostudies-literature

3,5-Dimethyl-pyrazolium 3,5-dinitro-salicylate.

Project description:In the title mol-ecular salt, C(5)H(9)N(2) (+)·C(7)H(3)N(2)O(7) (-), the roughly planar anion (r.m.s. deviation = 0.120?Å) has been deprotonated at the phenol group. An intra-molecular O-H?O hydrogen bond in the anion generates an S(6) ring. In the crystal, the components are linked by cation-to-anion N-H?O and N-H?(O,O) hydrogen bonds, generating [010] double chains. Weak C-H?O inter-actions consolidate the packing.

| S-EPMC3515222 | biostudies-literature

Cinnarizinium 3,5-dinitro-salicylate.

Project description:THE TITLE COMPOUND [SYSTEMATIC NAME: 4-diphenyl-methyl-1-(3-phenylprop-2-en-1-yl)-piperazin-1-ium 2-carb-oxy-4,6-dinitro-pheno-late], C(26)H(29)N(2) (+)·C(7)H(3)N(2)O(7) (-), is the dinitro-salicylate salt of a tertiary amine. Deprotonation of the carb-oxy-lic acid group occurred on the phenolic hy-droxy group. The diaza-cyclo-hexane ring adopts a chair conformation. Intra-molecular O-H?O and inter-molecular C-H?O and N-H?O hydrogen bonds are observed. The N-H?O hydrogen bonds are bifurcated at the H atom and connect the cinnarizinium and 3,5-dinitro-salicylate ions together. Inter-molecular C-H?O hydrogen bonds connect the components into layers perpendicular to the crystallographic a axis.

| S-EPMC3344107 | biostudies-literature

3,5-Bis(2,4-dinitro-phen-yl)-4-nitro-1H-pyrazole acetone monosolvate.

Project description:The title structure, C(15)H(7)N(7)O(10)·C(3)H(6)O, was prepared by penta-nitration of 3,5-diphenyl-1H-pyrazole. The proton attached to a pyrazole N atom forms a hydrogen bond with the O atom of the acetone solvent mol-ecule, owing to the NO(2) enhanced acidity of the proton. The NO(2) group on the phenyl C atom is twisted by 33.9?(2)° from coplanarity with the ring in order to avoid a short intra-molecular O?O contact with an O atom of an adjacent pyrazole-bonded NO(2) group.

| S-EPMC3275082 | biostudies-other

OmicsDI is part of the ELIXIR infrastructure

OmicsDI is an Elixir interoperability service. Learn more ›

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