Browse
Submit Data
Databases
API
Help

Dataset Information

41 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

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

ABSTRACT: 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.

SUBMITTER: Greenberg FH

PROVIDER: S-EPMC4992912 | biostudies-literature | 2016 Jul

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

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

Greenberg Fred H FH Nazarenko Alexander Y AY

Acta crystallographica. Section E, Crystallographic communications 20160614 Pt 7

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. ...[more]

PMID: 27555937

Similar Datasets

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

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

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

Project description: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].

| S-EPMC3297311 | biostudies-literature

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

Project description:The stereochemistry of the title compound, C(32)H(44)O(10), at the cyclo-butane ring is cis-anti-cis. The mol-ecule lies across an inversion center. In the crystal, weak C-H?O hydrogen bonds connect mol-ecules into chains along [100], forming R(2) (2)(6) rings.

| S-EPMC3470331 | biostudies-literature

Dimethyl 11,13-dimethyl-16-[1,2-bis-(methoxy-carbon-yl)ethen-yl]-12-oxo-16,17-dioxa-18-aza-hexa-cyclo-[7.5.1.1.1.1.0]octa-deca-2,7-diene-2,3-dicarboxyl-ate.

Project description:The title compound, C(27)H(29)NO(11), is a product of the tandem 'domino' Diels-Alder reaction. The mol-ecule comprises a fused hexa-cyclic system containing four five-membered rings (two dihydro-furan and two tetra-hydro-furan) in the usual envelope conformations and two six-membered rings (tetra-hydro-pyridinone and piperidine) adopting slightly flattened boat and chair conformations, respectively. The dispositions of the carboxyl-ate substituents relative to each other are determined by both steric reasons and inter-molecular C-H?O hydrogen bonding and attractive anti-parallel C=O?C=O inter-actions [C?O = 2.995?(2)?Å].

| S-EPMC2972130 | biostudies-literature

Tetra-methyl 1,4-dimethyl-13,14-dioxa-penta-cyclo-[8.2.1.1(4,7).0(2,9).0(3,8)]tetra-deca-5,11-diene-5,6,11,12-tetra-carboxyl-ate.

Project description:In the title compound, C(22)H(24)O(14), the relative stereochemistry at the cyclo-butane ring is cis-anti-cis and the methyl groups in the bicyclic rings are syn to each other. The two carboxyl-ate groups attached to the same -C=C- bond are disordered over two sets of sites in a 0.603?(2):0.397?(2) ratio. In the crystal, weak C-H?O hydrogen bonds connect mol-ecules into C(12) chains along [001] incorporating R(2) (2) (2)(10) rings.

| S-EPMC3470330 | biostudies-other

Ethyl 3,5-dimethyl-1H-pyrrole-2-carboxyl-ate.

Project description:In the title compound, C(9)H(13)NO(2), there are two independent mol-ecules per asymmetric unit. The mol-ecules are very similar and almost planar, with the ethoxy-carbonyl group anti to the pyrrole N atom. The two independent mol-ecules are joined into dimeric units by strong hydrogen bonds between NH groups and carbonyl O atoms.

| S-EPMC2959273 | biostudies-literature

3,5-Dimethyl-2,6-diphenyl-3,4,5,6-tetra-hydro-2H-pyran-4-one.

Project description:The mol-ecular structure of the title compound, C(19)H(20)O(2), reveals a slightly distorted chair conformation for the tetra-hydro-pyran ring with the two methyl and two phenyl substituents in equatorial positions.

| S-EPMC2968444 | biostudies-literature

Ethyl 1,3,10,12-tetra-phenyl-19,20-dioxa-hexa-cyclo-[10.6.1.1.0.0.0]icosa-4(9),5,7,13(18),14,16-hexa-ene-2-carboxyl-ate.

Project description:The title compound, C(45)H(34)O(4), is the product of a tandem 'pincer' Diels-Alder reaction consisting of two consecutive [4 + 2] cyclo-additions between two 2-benzofuran units and ethyl propiolate. The mol-ecule comprises a fused hexa-cyclic system containing four five-membered rings, which are in the usual envelope conformation, and two six-membered rings. In addition, four phenyl rings are attached to the hexa-cyclic system. The packing is stabilized by C-H?? inter-actions.

| S-EPMC3011453 | biostudies-literature

Hexa-kis-(propyl-ammonium) benzene-1,2,4,5-tetra-carboxyl-ate 2,5-dicarb-oxy-benzene-1,4-carboxyl-ate tetra-hydrate.

Project description:The title organic salt, 6C(3)H(10)N(+)·C(10)H(2)O(8) (4-)·C(10)H(4)O(8) (2-)·4H(2)O, contains seven independent entities in the asymmetric unit which comprises three propyl-ammonium cations, two water mol-ecules, half a 2,5-dicarb-oxy-benzene-1,4-carboxyl-ate dianion (H(2)btc(2-)) and half a benzene-1,2,4,5-tetra-carboxyl-ate tetra-anion (btc(4-)), the latter two anions being located about centres of inversion. One of the water mol-ecules is disordered over two positions in a 0.55 (2):0.45 (2) ratio. The combination of mol-ecular ions and water mol-ecules results in an extensive and complex three-dimensional network of hydrogen bonds, the network being made up of nine unique N-H⋯O inter-actions between the ammonium cations and the anions, as well as four unique O-H⋯O inter-actions between the water mol-ecules and the anions.

| S-EPMC3435833 | 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