Browse
Submit Data
Databases
API
Help

Dataset Information

0 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

2-(4-Chloro-phen-yl)-2-oxoethyl naphthalene-1-carboxyl-ate.

ABSTRACT: In the title compound, C19H13ClO3, an ester of 1-naphthoic acid with an aromatic alcohol, the least-squares planes defined by the C atoms of the respective aromatic systems enclose an angle of 77.16?(3)°. In the crystal, C-H?O contacts connect the mol-ecules into undulating sheets parallel to the bc plane.

SUBMITTER: Garudachari B

PROVIDER: S-EPMC3629603 | biostudies-literature | 2013 Apr

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

2-(4-Chloro-phen-yl)-2-oxoethyl naphthalene-1-carboxyl-ate.

Garudachari B B Isloor Arun M AM Gerber Thomas T Hosten Eric E Betz Richard R

Acta crystallographica. Section E, Structure reports online 20130316 Pt 4

In the title compound, C19H13ClO3, an ester of 1-naphthoic acid with an aromatic alcohol, the least-squares planes defined by the C atoms of the respective aromatic systems enclose an angle of 77.16 (3)°. In the crystal, C-H⋯O contacts connect the mol-ecules into undulating sheets parallel to the bc plane. ...[more]

PMID: 23634090

Similar Datasets

2-(4-Bromo-phen-yl)-2-oxoethyl naphthalene-1-carboxyl-ate.

Project description:In the title compound, C19H13BrO3, an ester of 1-naphthoic acid with an aromatic alcohol, the least-squares planes defined by the C atoms of the respective aromatic systems enclose an angle of 77.20?(5)°. In the crystal, C-H?O contacts connect the mol-ecules into undulating sheets parallel (100).

| S-EPMC3647847 | biostudies-other

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 2-(4-chloro-phen-yl)-1-phenyl-1H-benzimidazole-5-carboxyl-ate.

Project description:In the title compound, C(22)H(17)ClN(2)O(2), the essentially planar benzimidazole ring system [maximum deviation = 0.012?(2)?Å] forms dihedral angles of 28.69?(6) and 63.65?(7)°, respectively, with the phenyl and chloro-substituted benzene rings. The dihedral angle between the phenyl and benzene rings is 64.23?(8)°. In the crystal, mol-ecules are linked into a zigzag chain along the a axis by inter-molecular C-H?O hydrogen bonds. C-H?? inter-actions are also present.

| S-EPMC3379429 | biostudies-literature

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

Project description:In the title compound, C(19)H(16)ClFN(2)O(2), the pyrazole ring makes dihedral angles of 5.15?(6) and 77.72?(6)°, with the fluoro-phenyl and chloro-phenyl rings, respectively.

| S-EPMC3120511 | biostudies-literature

Ethyl 4-[(4-chloro-phen-oxy)meth-yl]-2-(4-nitro-phen-yl)-1,3-thia-zole-5-carboxyl-ate.

Project description:The title compound, C(19)H(15)ClN(2)O(5)S, contains two mol-ecules (A and B) in the asymmetric unit. In mol-ecule A, the dihedral angles between the thia-zole ring and the pendant chloro-benzene and nitro-benzene rings are 72.14?(15) and 3.03?(15)°, respectively. The corresponding angles for mol-ecule B are 45.56?(16) and 1.51?(14)°, respectively. In the crystal, both mol-ecules form inversion dimers linked by pairs of weak C-H?O inter-actions.

| S-EPMC3239066 | biostudies-literature

Ethyl 6-(4-chloro-phen-yl)-4-(4-methoxy-phen-yl)-2-oxocyclo-hex-3-ene-1-carboxyl-ate.

Project description:In the title compound, C(22)H(21)ClO(4), the cyclo-hex-3-ene unit adopts an envelope conformation in both independent mol-ecules comprising the asymmetric unit. The two benzene rings are inclined to each other at a dihedral angle of 82.03?(5)° [86.37?(5)°]. In the crystal, the molecules interact via C-H?O, C-H?Cl and C-H?? interactions.

| S-EPMC2969664 | biostudies-literature

Crystal structures of three 1-oxo-1,2-di-hydro-naphthalene derivatives: dimethyl 4-(4-meth-oxy-phen-yl)-2-(4-methyl-phen-yl)-1-oxo-1,2-di-hydro-naphthalene-2,3-di-carboxyl-ate, dimethyl 1-oxo-2-(pyren-4-yl)-4-(thio-phen-2-yl)-1,2-di-hydro-naphthalene-2,3-di-carboxyl-ate and ethyl 1-oxo-2-phenyl-2,4-bis-(thio-phen-2-yl)-1,2-di-hydro-naphthalene-3-carboxyl-ate.

Project description:In the title 1-oxo-1,2-di-hydro-naphthalene derivatives, C28H24O6, (I), C34H22O5S, (II), and C27H20O3S2, (III), the cyclo-hexa-1,3-diene rings of the 1,2-di-hydro-naphthalene ring systems adopt half-chair, boat and half-chair conformations, respectively. The carbonyl O atoms attached to the di-hydro-naphthalene ring systems are each significantly deviated from the mean plane of the 1,2-di-hydro-naphthalene ring system, by 0.6162?(12)?Å in (I), 0.6016?(16)?Å in (II) and 0.515?(3)?Å in (III). The mean planes of the 1,2-di-hydro-naphthalene ring systems make dihedral angles of 85.83?(3), 88.19?(3) and 81.67?(8)°, respectively, with the methyl-phenyl ring in (I), the pyrene ring in (II) and the phenyl ring in (III). In (I), the mol-ecular structure is stabilized by an intra-molecular C-H?O hydrogen bond, generating an S(6) ring motif. In the crystal of (I), mol-ecules are linked by an inter-molecular C-H?O hydrogen bond, which generates a C(8) zigzag chain running along [100]. Adjacent chains are further connected by C-H?? and offset ?-? inter-actions [centroid-centroid distance = 3.6572?(9)?Å], forming a double-chain structure. In the crystals of (II) and (III), mol-ecules are linked into chain structures by offset ?-? inter-actions with centroid-centroid distances of 3.5349?(12) and 3.8845?(13)?Å for (II) and 3.588?(2)?Å for (III). In (II) and (III), the thio-phene rings are orientationally disordered over two sites, with occupancy ratios of 0.69:0.31 for (II), and 0.528?(4):0.472?(4) and 0.632?(5):0.368?(5) for (III).

| S-EPMC5290560 | biostudies-literature

Ethyl 1,4-bis-(4-chloro-phen-yl)-2-methyl-1H-pyrrole-3-carboxyl-ate.

Project description:In the title mol-ecule, C20H17Cl2NO2, the pyrrole moiety makes dihedral angles of 63.42?(11) and 70.43?(12)° with the chlorobenzene rings. The eth-oxy-carbonyl unit is present in a synperiplanar conformation with respect to the pyrrole ring, as indicated by the dihedral angle of 14.5?(3)°. In the crystal, mol-ecules are linked into chains parallel to the a-axis direction by weak C-H?O hydrogen bonds.

| S-EPMC3793764 | biostudies-literature

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

Project description:In the title compound, C(20)H(21)ClN(2)O(2), the ethyl 1H-benzimidazole-5-carboxyl-ate ring system, excluding the methyl-ene and methyl H atoms, is almost planar, with a maximum deviation of 0.055 (1) Å, and makes a dihedral angle of 40.63 (4)° with the benzene ring. The sec-butyl group is disordered over two positions, with refined site occupancies of 0.855 (4) and 0.145 (4). In the crystal, mol-ecules are linked into chains along [010] via inter-molecular C-H⋯O hydrogen bonds and are further inter-connected by C-H⋯Cl inter-actions into two-dimensional networks parallel to (001). The crystal structure is further consolidated by C-H⋯π inter-actions.

| S-EPMC3008004 | biostudies-literature

2-(4-Chloro-phen-yl)-2-oxoethyl 4-methyl-benzoate.

Project description:In the title compound, C(16)H(13)ClO(3), the dihedral angle between the benzene rings is 80.74?(8)°. In the crystal, C-H?O hydrogen bonds link the mol-ecules to form C(11) chains propagating in [010].

| S-EPMC3247425 | 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