Browse
Submit Data
Databases
API
Help

Dataset Information

16 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

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.

ABSTRACT: 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.

SUBMITTER: Narayanan P

PROVIDER: S-EPMC3011453 | biostudies-literature | 2010 Nov

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

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.

Narayanan P P Sethusankar K K Nandhakumar Meganathan M Mohanakrishnan Arasambattu K AK

Acta crystallographica. Section E, Structure reports online 20101113 Pt 12

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⋯π inter-actions. ...[more]

PMID: 21589453

Similar Datasets

Ethyl 8,13-dioxa-21-aza-penta-cyclo-[18.5.1.0(2,7).0(14,19).0(21,25)]hexa-cosa-2(7),3,5,14,16,18-hexa-ene-26-carboxyl-ate.

Project description:In the title compound, C26H31NO4, the five-membered rings of the central pyrrolizine system adopt N-envelope conformations. The ethyl acetate group adopts an extended conformation. The dihedral angle between the benzene rings is 36.6?(1)°. In the crystal, C-H?O hydrogen bonds form a zigzag chain running along the b-axis directions. The crystal structure is futher consolidated by C-H?? inter-actions.

| S-EPMC3588371 | biostudies-other

Ethyl (1R,4S,5R,9S,10R,13S)-5,9,13-trimethyl-14-methyl-ene-14-oxotetra-cyclo-[11.2.1.0.0]hexa-decane-5-carboxyl-ate.

Project description:The title compound, C(22)H(34)O(3), was synthesized from isosteviol. The asymmetric unit contains of two independent mol-ecules with the same absolute configurations. In both the mol-ecules, the three six-membered rings adopt chair conformations, the stereochemistry of the A/B and B/C ring junctions are trans, and the five-membered ring D adopts an envelope conformation.

| S-EPMC2980194 | biostudies-literature

Ethyl 27-oxo-15-oxa-2,20-diaza-hexa-cyclo-[18.6.1.0(1,8).0(2,6).0(9,14).0(21,26)]hepta-cosa-9,11,13,21,23,25-hexa-ene-7-carboxyl-ate.

Project description:In the title compound, C27H30N2O4, the pyrrolidine ring adopts a twisted conformation. The indoline ring system is almost perpendicular to the mean plane of the pyrrolidine ring, making a dihedral angle of 81.7?(8)°. In the crystal, mol-ecules are linked into centrosymmetric dimers with graph-set motif R2(2)(16) via pairs of C-H?O hydrogen bonds. The terminal ethyl group of the ester group is disordered over two sets of sites, with a site-occupancy ratio of 0.587?(11):0.413?(11).

| S-EPMC3588369 | 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

Ethyl 4-(4-methoxy-phen-yl)-2-oxo-6-phenyl-cyclo-hex-3-ene-1-carboxyl-ate.

Project description:The asymmetric unit of the title compound, C(22)H(22)O(4), consists of two independent mol-ecules (A and B) which differ significantly in the orientations of ethyl carboxyl-ate groups. The phenyl ring in mol-ecule B is disordered over two orientations with occupancies of 0.55?(2) and 0.45?(2). The cyclo-hexenone ring of both mol-ecules adopts an envelope conformation. The dihedral angle between the two aromatic rings is 81.12?(7)° in mol-ecule A and 70.8?(3)° in mol-ecule B [57.5?(4)° in the minor disorder component]. The crystal structure is stabilized by weak intermolecular C-H?O hydrogen bonds and C-H?? inter-actions.

| S-EPMC2960071 | biostudies-literature

8,15-Dioxa-10,13-di-aza-tetra-cyclo-[14.4.0.0(2,7).0(9,14)]icosa-1(16),2,4,6,9(14),10,12,17,19-nona-ene.

Project description:The asymmetric unit of the title compound, C16H10N2O2, contains one half-mol-ecule, the complete mol-ecule being generated by twofold rotation symmetry. The plane of the pyrazine ring forms a dihedral angle of 64.87?(6)° with that of the benzene ring, and the planes of the two benzene rings are inclined to one another by 54.20?(6)°. The O atom deviates from the plane of the benzene ring by 0.1549?(8)?Å. There are no significant inter-molecular inter-actions in the crystal.

| S-EPMC3648330 | biostudies-literature

Ethyl 4-(3-bromo-2-thien-yl)-2-oxo-6-phenyl-cyclo-hex-3-ene-1-carboxyl-ate.

Project description:The title compound, C(19)H(17)BrO(3)S, crystallizes with two mol-ecules in the asymmetric unit. The methyl group of one mol-ecule is disordered approximately equally over two positions. The dihedral angles between the thio-phene and phenyl groups are 68.5?(2) and 67.5?(2)° in the two mol-ecules.

| S-EPMC2960782 | biostudies-literature

(2RS,3SR,10SR,11RS)-3,10-Diphen-oxy-18,21-dioxa-5,8-diaza-penta-cyclo-[20.4.0.0.0.0]hexa-cosa-1(26),12,14,16,22,24-hexa-ene-4,9-dione ethyl acetate hemisolvate.

Project description:In the title compound, C(34)H(30)N(2)O(6)·0.5C(4)H(8)O(2), there are two mol-ecules in the asymmetric unit and the structure is stabilized by C-H?O inter-actions. The two nonsolvent mol-ecules of the asymmetric unit are linked together by a weak C-H?O hydrogen bond. The ethyl acetate mol-ecule is present as a space filler and does not participate in the hydrogen-bonding network.

| S-EPMC3213633 | biostudies-literature

Ethyl 5-oxo-2,3-diphenyl-cyclo-pentane-1-carboxyl-ate.

Project description:The title compound, C(20)H(20)O(3), was prepared by an acyl-oin-type condensation reaction in the presence of sodium sand and dry ether using ethyl cinnamate as the starting material. The C-O bond lengths for the carbonyl groups are 1.191?(2) and 1.198?(2)?Å, while the C-O bond in the ester group is 1.335?(2)?Å. The C-C bond lengths in the phenyl groups average 1.375?Å, while the C-C bonds in the cyclo-penta-none ring average 1.525?Å, indicating single C-C bonds in the latter.

| S-EPMC2979171 | biostudies-literature

9-Eth-oxy-1,5,13-trimethyl-8,10-dioxa-tetra-cyclo-[7.7.1.0.0]hepta-deca-2,4,6,11,13,15-hexa-ene.

Project description:The reaction of ethyl acetoacetate with meta-cresol in an acidic ionic liquid yielded a complex mixture of condensation products. 4,7-Dimethyl-coumarin and the title compound, C(20)H(22)O(3), were isolated. The title compound shows chemical but not crystallographic mirror symmetry. The two aromatic rings are inclined at an angle of 73.55?(6)°.

| S-EPMC2970093 | 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