Browse
Submit Data
Databases
API
Help

Dataset Information

0 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

Ethyl anthracene-9-carboxyl-ate.

ABSTRACT: In the title compound, C(17)H(14)O(2), the COO group and the anthracene fragment form a dihedral angle of 76.00?(19)°. The torsion angle around the O-Csp(3) bond of the ester group is 108.52?(18)°. The crystal structure is stabilized by C-H?O inter-actions and edge-to-face arene inter-actions with C-H?(ring centroid) distances in the range 2.75-2.84?Å.

SUBMITTER: Weber E

PROVIDER: S-EPMC2961733 | biostudies-literature | 2008 Jun

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

Ethyl anthracene-9-carboxyl-ate.

Weber Edwin E Seichter Wilhelm W Fischer Conrad C Bendrath L M S Franziska LM Ibragimov Bakhtiyar T BT

Acta crystallographica. Section E, Structure reports online 20080619 Pt 7

In the title compound, C(17)H(14)O(2), the COO group and the anthracene fragment form a dihedral angle of 76.00 (19)°. The torsion angle around the O-Csp(3) bond of the ester group is 108.52 (18)°. The crystal structure is stabilized by C-H⋯O inter-actions and edge-to-face arene inter-actions with C-H⋯(ring centroid) distances in the range 2.75-2.84 Å. ...[more]

PMID: 21202919

Similar Datasets

Ethyl trans-12-(pyridin-4-yl)-9,10-ethano-anthracene-11-carboxyl-ate.

Project description:In the title compound, C24H21NO2, the residues at the central ethyl-ene bridge are trans to each other. The dihedral angles between the pyridine and benzene rings are 67.09?(6) and 61.41?(5)°. In the crystal, centrosymmetrically related mol-ecules are linked into dimers by pairs of C-H?O hydrogen bonds.

| S-EPMC4011267 | biostudies-literature

Ethyl 3,7-dichloro-quinoline-8-carboxyl-ate.

Project description:The title compound, C(12)H(9)Cl(2)NO(2), was prepared by the esterification of 3,7-dichloro-quinoline-8-carboxylic acid with triethyl phosphite. The crystal structure is stabilized by aromatic π-π stacking between the benzene and the pyridine rings of neighbouring mol-ecules [centroid-centroid distances = 3.716 (2) and 3.642 (2) Å]. In addition, weak inter-molecular C-H⋯N hydrogen bonds are present in the structure.

| S-EPMC2959780 | biostudies-literature

Ethyl 3-benzoyl-indolizine-1-carboxyl-ate.

Project description:The title compound, C(18)H(15)NO(3), consists of an indolizine ring system and an aromatic ring. The two ring systems are not coplanar, the dihedral angle between the two being 54.26 (7)°. In the crystal, inversion dimers are formed by weak C-H⋯O interactions. These dimeric groups are further extended to form a regular two-dimensional structure by additional weak C-H⋯O inter-actions.

| S-EPMC3247427 | biostudies-literature

Tetra-methyl anthracene-2,3,6,7-tetra-carboxyl-ate-tetra-methyl 9,10-dihydro-9,10-dioxoanthracene-2,3,6,7-tetra-carboxyl-ate (1/1).

Project description:In the title co-crystal, C(22)H(16)O(10)·C(22)H(18)O(8), the independent tetra-methyl 9,10-dihydro-9,10-dioxoanthracene-2,3,6,7-tetra-carboxyl-ate, (I), and tetra-methyl anthracene-2,3,6,7-tetra-carboxyl-ate, (II), components occupy separate crystallographic inversion centers. In (II), the dihedral angles between the mean aromatic plane and the two independent carboxyl-ate planes are 41.32 (10) and -38.35 (10)°. The methyl-carboxyl-ate groups of (I) are disordered, with each resolvable into two groups. In the least disordered carboxyl-ate, the apparent angles between the mean aromatic plane and the two partial carboxyl-ate planes [site occupations = 0.510 (3) and 0.490 (3)] are 16.8 (3) and 23.3 (3)°. In the highly disordered group, the apparent angles between the mean aromatic plane and the two partial carboxyl-ate planes [site occupations = 0.510 (3) and 0.490 (3)] are 78.3 (3) and -74.1 (3)°. In addition, this extreme disorder leads to an artificially elongated C(aromatic)-C(carbox-yl) bond.

| S-EPMC3414986 | biostudies-literature

2-(4-Bromo-phen-yl)-2-oxoethyl anthracene-9-carboxyl-ate.

Project description:In the title compound, C(23)H(15)BrO(3), the anthracene ring system is essentially planar [maximum deviation = 0.29?(2)?Å] and makes a dihedral angle of 5.74?(8)° with the mean plane of the bromo-substituted benzene ring. An intra-molecular C-H?O hydrogen bond generates an S(9) ring motif. In the crystal, mol-ecules are linked by C-H?O inter-actions, forming a two-dimensional network parallel to the ac plane. ?-? stacking inter-actions are observed between benzene rings [centroid-centroid distances = 3.5949?(14) and 3.5960?(13)?Å].

| S-EPMC3379439 | biostudies-literature

Ethyl 1-acetyl-1H-indole-3-carboxyl-ate.

Project description:The title compound, C(13)H(13)NO(3), was synthesized by acetyl-ation of ethyl 1H-indole-3-carboxyl-ate. The aromatic ring system of the mol-ecule is essentially planar, but the saturated ethyl group is also located within this plane and the overall r.m.s. deviation from planarity is only 0.034?Å. Pairs of C-H?O inter-actions connect mol-ecules into chains along the diagonal of the unit cell. Mol-ecules also form weakly connected dimers via ??? stacking inter-actions of the indole rings with centroid-centroid separations of 3.571?(1)?Å. C-H?? inter-actions between methyl-ene and methyl groups and the indole and benzene ring complete the directional inter-molecular inter-actions found in the crystal structure.

| S-EPMC2977149 | biostudies-literature

2-Ethyl-1H-imidazole-4-carboxyl-ate monohydrate.

Project description:In the title compound, C(7)H(8)N(2)O(4)·H(2)O, the imidazole N atom is protonated and one of the carboxyl-ate groups is deprontonated, forming a zwitterion. The two carboxyl groups are are approximately coplanar with the imidazole ring [O-C-C-C torsion angles = -176.8?(2) and 2.9?(4)° for one group and -4.6?(3) and 176.4?(2)° for the other] and have an intra-molecular O-H?O hydrogen bond between them. The water mol-ecule is linked to the organic mol-ecules via an N-H?O hydrogen bonds. Inter-molecular O-H?O and N-H?O hydrogen bonds are found in the crystal structure.

| S-EPMC3100020 | biostudies-literature

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

Ethyl 3,4-dimethyl-1H-pyrrole-2-carboxyl-ate.

Project description:The non-H atoms of the title compound, C(9)H(13)NO(2), are almost coplanar (r.m.s. deviation = 0.0358 Å). Weak inter-molecular N-H⋯O hydrogen bonds link the mol-ecules into zigzag chains along the b axis with graph-set motif C(5). The chains are further linked into a three-dimensional network by C-H⋯O hydrogen bonds and C-H⋯π inter-actions.

| S-EPMC3008020 | biostudies-literature

Ethyl 1,5-diphenyl-1H-pyrazole-4-carboxyl-ate.

Project description:The asymmetric unit of the title compound, C(18)H(16)N(2)O(2), contains two independent mol-ecules (A and B). In mol-ecule A, the pyrazole ring is inclined at angles of 48.86 (6) and 60.80 (6)° with respect to the two phenyl rings; the corresponding angles for mol-ecule B are 46.86 (6) and 58.63 (6)°. In the crystal, mol-ecules of type A are linked into sheets parallel to (001) via weak C-H⋯O hydrogen bonds, whereas the mol-ecules of type B are linked into chains along [010] via weak C-H⋯O hydrogen bonds.

| S-EPMC3008119 | 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