Browse
Submit Data
Databases
API
Help

Dataset Information

20 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

Ethyl 2-amino-4,6-bis-(4-fluoro-phen-yl)cyclo-hexa-1,3-diene-1-carboxyl-ate.

ABSTRACT: In the title compound, C(21)H(19)F(2)NO(2), the cyclo-hexa-1,3-diene ring is in a distorted envelope conformation. The dihedral angles between the mean planes of the diene moiety and the two fluoro-phenyl rings are 42.8?(2) and 75.0?(5)°. The two fluoro-phenyl rings are inclined to one another by 87.0?(3)°. In the crystal, intra-molecular N-H?O hydrogen bonds and weak N-H?O and N-H?F inter-molecular inter-actions are observed forming an infinite two-dimensional network along [011].

SUBMITTER: Jasinski JP

PROVIDER: S-EPMC3297311 | biostudies-literature | 2012 Mar

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

Ethyl 2-amino-4,6-bis-(4-fluoro-phen-yl)cyclo-hexa-1,3-diene-1-carboxyl-ate.

Jasinski Jerry P JP Golen James A JA Samshuddin S S Samshuddin S S Narayana B B Yathirajan H S HS

Acta crystallographica. Section E, Structure reports online 20120204 Pt 3

In the title compound, C(21)H(19)F(2)NO(2), the cyclo-hexa-1,3-diene ring is in a distorted envelope conformation. The dihedral angles between the mean planes of the diene moiety and the two fluoro-phenyl rings are 42.8 (2) and 75.0 (5)°. The two fluoro-phenyl rings are inclined to one another by 87.0 (3)°. In the crystal, intra-molecular N-H⋯O hydrogen bonds and weak N-H⋯O and N-H⋯F inter-molecular inter-actions are observed forming an infinite two-dimensional network along [011]. ...[more]

PMID: 22412501

Similar Datasets

Ethyl 2-amino-6-(4-bromo-phen-yl)-4-(4-fluoro-phen-yl)cyclo-hexa-1,3-diene-1-carboxyl-ate.

Project description:In the title compound, C21H19BrFNO2, two independent mol-ecules crystallize in the asymmetric unit. The cyclo-hexa-1,3-diene ring is in a slightly distorted screw-boat conformation. The dihedral angles between the mean planes of the 4-bromo-phenyl and 4-fluoro-phenyl rings are 81.0?(3) and 76.4?(2)° in the two independent mol-ecules. In the crystal, N-H?O hydrogen bonds link the molecules into [100] chains.

| S-EPMC3884405 | biostudies-other

(1RS,6SR)-Ethyl 4,6-bis-(4-fluoro-phen-yl)-2-oxocyclo-hex-3-ene-1-carboxyl-ate.

Project description:In the crystal structure of the title compound, C(21)H(18)F(2)O(3), the cyclo-hexene ring has a slightly distorted sofa conformation; the two benzene rings are inclined by 76.27?(8)° and their planes make dihedral angles of 16.65?(10) and 67.53?(7)° with the approximately planar part of the cyclo-hexenone ring [maximum deviation 0.044?(2)?Å, while the sixth atom is displaced by 0.648?(3)?Å from this plane]. In the crystal, weak inter-molecular C-H?O, C-H?F and C-H?? inter-actions join mol-ecules into a three-dimensional structure.

| S-EPMC3051537 | biostudies-literature

Crystal structure of dimethyl 2,5-bis-[(di-phen-oxy-phosphor-yl)-oxy]cyclo-hexa-1,4-diene-1,4-di-carboxyl-ate.

Project description:In the title compound, C34H30O12P2, which was synthesized via the esterification of dimethyl 2,5-dioxo-1,4-cyclo-hexa-nedi-carboxyl-ate with diphenyl chloro-phosphate, the mol-ecule has crystallographic inversion symmetry. The dihedral angles between the plane of the cyclo-hexa-1,4-diene ring and those of the two benzene rings of the substituent phosphate groups are 41.0?(1) and 89.5?(1)°, while that with the ester group is 3.1?(3)°. In the crystal, only weak inter-molecular C-H?O hydrogen bonds are present.

| S-EPMC4459327 | biostudies-literature

Crystal structure of dimethyl 3,4,5,6-tetra-phenyl-cyclo-hexa-3,5-diene-1,2-di-carboxyl-ate.

Project description:In the title compound, C34H28O4, the cyclo-hexa-diene ring has a screw-boat conformation with a torsion angle between the double bonds being on average ca 15° [15.2 (3) and -15.3 (3) in the two independent mol-ecules]. All four phenyl rings in both mol-ecules are arranged in a propeller-like conformation. The two mol-ecules exhibit S,R- and R,S- chirality, respectively, and are connected via C-H⋯O inter-molecular inter-actions. In turn, these weakly bound dimers form the mol-ecular crystal.

| S-EPMC4992912 | biostudies-literature

Methyl 4,6-bis-(4-fluoro-phen-yl)-2-oxo-cyclo-hex-3-ene-1-carboxyl-ate.

Project description:The 3-cyclo-hexene units adopt envelope conformations in each of the two independent mol-ecules that comprise the asymmetric unit of the title compound, C(20)H(16)F(2)O(3). The dihedral angles between the two fluoro-phenyl rings are 79.7?(2) and 73.7?(2)° in the two mol-ecules. In one of the mol-ecules, two C-H groups of the cyclo-hexene ring are disordered over two sets of sites in a 0.818?(13):0.182?(13) ratio, the major and minor components corresponding to the two enanti-omeric forms of the mol-ecule. Weak inter-molecular C-H?O inter-actions help to stabilize the crystal structure.

| S-EPMC2983895 | biostudies-other

Ethyl 1-benzyl-3-(4-fluoro-phen-yl)-1H-pyrazole-5-carboxyl-ate.

Project description:In the title compound, C(19)H(17)FN(2)O(2), the pyrazole ring makes dihedral angles of 4.57?(16) and 81.19?(18)° with the fluoro-phenyl and benzene rings, respectively.

| S-EPMC3051514 | biostudies-literature

Ethyl 6-(4-fluoro-phen-yl)-4-hy-droxy-2-sulfanyl-idene-4-trifluoro-methyl-1,3-diazinane-5-carboxyl-ate.

Project description:In the title compound, C(14)H(14)F(4)N(2)O(3)S, the hexa-hydro-pyrimidine ring adopts a half-chair conformation. The mol-ecular conformation is stabilized by an intra-molecular O-H⋯O hydrogen bond, generating an S(6) ring. The crystal structure features O-H⋯S and N-H⋯S hydrogen bonds.

| S-EPMC3297928 | biostudies-literature

Hexamethyl 13,14-dioxapenta-cyclo-[8.2.1.1(4,7).0(2,9).0(3,8)]tetra-deca-5,11-diene-1,4,5,6,11,12-hexa-carboxyl-ate.

Project description:In the title compound, C(24)H(24)O(14), the stereochemistry at the cyclo-butane ring is cis-anti-cis and the -COOMe groups in the bicyclic rings are syn to each other. The mol-ecule lies on a twofold rotation axis. In the crystal, weak C-H?O hydrogen bonds connect mol-ecules into chains along [001], forming R(2) (2)(10) rings.

| S-EPMC3470332 | biostudies-literature

Ethyl 1-sec-butyl-2-(4-fluoro-phen-yl)-1H-benzimidazole-5-carboxyl-ate.

Project description:In the title compound, C(20)H(21)FN(2)O(2), the benzene ring and the benzimidazole ring system are inclined at a dihedral angle of 44.40?(9)°. In the crystal, mol-ecules are linked by inter-molecular C-H?O hydrogen bonds, forming a zigzag chain along the b-axis direction. An intra-molecular C-H?? inter-action is also observed.

| S-EPMC3247350 | biostudies-literature

Crystal structure of ethyl 2-(3,5-di-fluoro-phen-yl)quinoline-4-carboxyl-ate.

Project description:In the title compound, C18H13F2NO2, the two rings of the quinoline system are fused almost coaxially, with a dihedral angle between their planes of 2.28?(8)°. The plane of the attached benzene ring is inclined to the plane of the quinoline system by 7.65?(7)°. The carboxyl-ate group attached to the quinoline system is in an anti-periplanar conformation. There is a short intra-molecular C-H?O contact involving the carbonyl group. In the crystal, mol-ecules are linked via C-H?O hydrogen bonds, forming chains lying in the (1-10) plane.

| S-EPMC4420057 | biostudies-literature

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