Browse
Submit Data
Databases
API
Help

Dataset Information

17 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

2,3-Dimethyl-phenyl benzoate.

ABSTRACT: The structure of the title compound (23DMPBA), C(15)H(14)O(2), resembles those of phenyl benzoate (PBA), 3-methyl-phenyl benzoate (3MePBA), 2,6-dichloro-phenyl benzoate (26DC-PBA) and other aryl benzoates, with similar bond parameters. The dihedral angle between the benzene and benzoyl rings in 23DMPBA is 87.36?(6)°, compared with values of 55.7° in PBA, 79.61?(6)° in 3MePBA and 75.75?(10)° in 26DCPBA. The mol-ecules in 23DMPBA are packed into a chain-like structure in the direction of the a axis.

SUBMITTER: Gowda BT

PROVIDER: S-EPMC2961320 | biostudies-literature | 2008 Apr

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

2,3-Dimethyl-phenyl benzoate.

Gowda B Thimme BT Foro Sabine S Babitha K S KS Fuess Hartmut H

Acta crystallographica. Section E, Structure reports online 20080416 Pt 5

The structure of the title compound (23DMPBA), C(15)H(14)O(2), resembles those of phenyl benzoate (PBA), 3-methyl-phenyl benzoate (3MePBA), 2,6-dichloro-phenyl benzoate (26DC-PBA) and other aryl benzoates, with similar bond parameters. The dihedral angle between the benzene and benzoyl rings in 23DMPBA is 87.36 (6)°, compared with values of 55.7° in PBA, 79.61 (6)° in 3MePBA and 75.75 (10)° in 26DCPBA. The mol-ecules in 23DMPBA are packed into a chain-like structure in the direction of the a axi ...[more]

PMID: 21202332

Similar Datasets

2,5-Dimethyl-phenyl benzoate.

Project description:In the title compound, C(15)H(14)O(2), the plane of the central -C(=O)-O- group is inclined at an angle of 3.7?(2)° with respect to the benzoate ring. The two benzene rings are almost perpendicular, making a dihedral angle of 87.4?(1)°. In the crystal, mol-ecules are packed into infinite chains through weak C-H?? inter-actions.

| S-EPMC2969038 | biostudies-literature

2,4-Dimethyl-phenyl benzoate.

Project description:The crystal structure of the title compound (24DMPBA), C(15)H(14)O(2), resembles those of 4-methyl-phenyl benzoate, 2,3-dimethyl-phenyl benzoate and other aryl benzoates, with similar bond parameters. The central -O-C-O- group in 24DMPBA makes dihedral angles of 85.81?(5) and 5.71?(13)°, respectively, with the benzoyl and phenyl rings, while the two aromatic rings form a dihedral angle of 80.25?(5)°. The mol-ecules are packed with their axes parallel to the a-axis direction.

| S-EPMC2961695 | biostudies-literature

2,4-Dimethyl-phenyl 4-methyl-benzoate.

Project description:In the title compound, C(16)H(16)O(2), the two aromatic rings form a dihedral angle of 49.1?(1)°. In the crystal structure, there are no classical hydrogen bonds. The long axes of the mol-ecules are directed along the c axis.

| S-EPMC2971170 | biostudies-literature

2,3-Bis{[2,3-dimethyl-6-(phenyl-vin-yl)phen-yl]imino}-butane.

Project description:In the title compound, C36H36N2, a product of the condensation reaction of 2,3-dimethyl-6-phenyl-vinyl-benzenamine and 2,3-butane-dione, the complete mol-ecule is generated by the application of an inversion centre. The central C-C bond in the 1,4-di-aza-butadiene fragment is trans-configured and situated about the inversion center. The dihedral angle between the ring attached to N and the 1,4-di-aza-butadiene plane is 78.24?(36)°, while the 1,4-di-aza-butadiene plane makes an angle of 30.71?(26)° with the phenyl ring.

| S-EPMC3998296 | biostudies-literature

4-(Dimethyl-amino)pyridinium 2-(4-hydroxy-phenyl-diazen-yl)benzoate.

Project description:In the title molecular salt, C(7)H(11)N(2) (+)·C(13)H(9)N(2)O(3) (-), the dihedral angle between the benzene rings in the anion is 35.14 (8)°. In the crystal, centrosymmetrically related anions associate via hydrox-yl-carboxyl-ate O-H⋯O hydrogen bonds, resulting in a 24-membered {⋯OC(3)N(2)C(4)OH}(2) synthon. The cations are associated with this dimeric unit via pyridinium-carboxyl-ate N-H⋯O hydrogen bonds. Weak C-H⋯O links further consolidate the packing, generating layers.

| S-EPMC2971943 | biostudies-literature

1,5-Dimethyl-3-oxo-2-phenyl-2,3-di-hy-dro-1H-pyrazol-4-aminium 2-hydroxy-benzoate.

Project description:In the title salt, C(11)H(14)N(3)O(+)·C(7)H(5)O(3) (-), the phenyl ring of the cation is oriented at an angle of 67.0?(1)° with respect to the five-membered pyrazolone ring. The carboxyl-ate plane of the anion is twisted out from the plane of the aromatic ring at an angle of 13.7?(3)°. In the crystal, the cations form hydrogen-bonded dimers with an R(2) (2)(10) ring motif. The salicylate anion has an intra-molecular O-H?O hydrogen bond.

| S-EPMC2971850 | biostudies-other

3,4-Dimethyl-1-phenyl-pyrano[2,3-c]pyrazol-6(1H)-one.

Project description:In the title compound, C(14)H(12)N(2)O(2), the dihedral angle between the phenyl ring and the 3,4-dimethyl-pyrano[2,3-c]pyrazol-6(1H)-one system is 7.28?(6)°. An intra-molecular C-H?O inter-action generates an S(6) ring. In the crystal, the mol-ecules are linked by C-H?O hydrogen bonds, forming C(8) chains. C-H?? and ?-? inter-actions [centroid-centroid separation = 3.6374?(12)?Å] further consolidate the packing.

| S-EPMC3099778 | biostudies-literature

2-[(2-Carboxyphenyl)disulfanyl]benzoate (1,5-dimethyl-3-oxo-2-phenyl-2,3-di-hydro-1H-pyrazol-4-yl)ammonium.

Project description:In the title molecular salt, C(11)H(14)N(3)O(+)·C(14)H(9)O(4)S(2) (-), one of the carboxylic groups of the 2,2'-dithio-dibenzoic acid is deprotonated and the exocyclic amino N atom of the 4-amino-anti-pyrine is protonated. In the anion, the dihedral angle between the two benzene rings is 73.51?(5)° and in the cation the dihedral angle between the phenyl ring and the five-membered ring is 65.79?(9)°. In the crystal structure, inter-molecular N-H?O and O-H?O hydrogen bonds connect the anions and cations into chains along [010].

| S-EPMC2971238 | biostudies-other

3,6-Dimethyl-1-phenyl-1H,4H-pyrano[2,3-c]pyrazol-4-one.

Project description:The title compound, C(14)H(12)N(2)O(2), is almost planar with an r.m.s. deviation for all non-H atoms of 0.038?Å. The observed planarity is rationalized in terms of a close intra-molecular C-H?O inter-action. Supra-molecular layers, two mol-ecules thick and with a step topology, are formed in the crystal packing via C-H?O contacts involving the carbonyl O atom, which accepts two such bonds, and ?-? inter-actions between the components of the fused ring system and the phenyl ring of inversion-related mol-ecules [centroid-centroid distances = 3.6819?(13) and 3.6759?(12)?Å].

| S-EPMC3344066 | biostudies-literature

2,3-Diamino-pyridinium benzoate.

Project description:In the title compound, C(5)H(8)N(3) (+)·C(7)H(5)O(2) (-), the pyridine N atom is protonated. The carboxyl-ate group of the benzoate anion is twisted away from the attached ring by 10.91?(9)°. In the crystal structure, N-H?O hydrogen bonds between 2,3-diamino-pyridinium cations and benzoate anions, and ?-? inter-actions between the pyridinium rings [centroid-centroid distance = 3.6467?(9)?Å] form a two-dimensional network parallel to (001). In the network, N-H?O hydrogen bonds form R(2) (2)(8) and R(2) (1)(7) ring motifs.

| S-EPMC2969407 | 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