Browse
Submit Data
Databases
API
Help

Dataset Information

0 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

2,4-Dimethyl-phenyl benzoate.

ABSTRACT: 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.

SUBMITTER: Gowda BT

PROVIDER: S-EPMC2961695 | biostudies-literature | 2008 Jun

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

2,4-Dimethyl-phenyl benzoate.

Gowda B Thimme BT Tokarčík Miroslav M Kožíšek Jozef J Babitha K S KS Fuess Hartmut H

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

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. ...[more]

PMID: 21202912

Similar Datasets

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

2,4-Dichloro-phenyl benzoate.

Project description:The crystal structure of the title compound, C(13)H(8)Cl(2)O(2), resembles those of 2,3-dichloro-phenyl benzoate, 2,4-dimethyl-phenyl benzoate and other aryl benzoates, with similar bond parameters. The plane of central -C(=O)-O- group is inclined at the angle of 9.1?(2)° with respect to the benzoate ring. The two aromatic rings make a dihedral angle of 47.8?(1)°. In the crystal structure there are no classical hydrogen bonds. The mol-ecules in the structure are packed into chains diagonally in the bc plane.

| S-EPMC2977648 | biostudies-literature

2,3-Dimethyl-phenyl benzoate.

Project description: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.

| S-EPMC2961320 | biostudies-literature

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⋯π inter-actions.

| S-EPMC2969038 | biostudies-literature

2,4-Dimethyl-N-phenyl-benzene-sulfonamide.

Project description:The asymmetric unit of the crystal structure of the title compound, C(14)H(15)NO(2)S, contains two mol-ecules. The conformations of the N-C bonds in the C-SO(2)-NH-C segments of the structure have trans and gauche torsion angles with the S=O bonds. Furthermore, the torsion angles of the C-SO(2)-NH-C groups in the two mol-ecules are 46.1?(3) (glide image of mol-ecule 1) and 47.7?(3)° (mol-ecule 2). The ortho-methyl groups in the sulfonyl benzene ring are oriented away from the S=O bonds. The two benzene rings are tilted relative to each other by 67.5?(1) and 72.9?(1)° in the two mol-ecules. N-H?O and C-H?O hydrogen bonds pack the mol-ecules into one-dimensional chains in different directions, resulting in a two-dimensional network.

| S-EPMC2968648 | biostudies-literature

(Z)-N-[(Z)-3-(2,4-Dimethyl-phenyl-imino)-butan-2-yl-idene]-2,4-dimethyl-aniline.

Project description:The asymmetric unit of the title compound, C(20)H(24)N(2), contains one half -mol-ecule which exhibits a crystallographically imposed center of symmetry. The benzene rings are inclined to the 1,4-diaza-butadiene mean plane by 78.3?(2)°.

| S-EPMC3254505 | biostudies-literature

Tris(2,4-dimethyl-benzene-thiol-ato)phenyl-tin(IV).

Project description:In the title compound, [Sn(C(6)H(5))(C(8)H(9)S)(3)], the Sn atom has an approximately tetra-hedral SNCS(3) geometry, with angles at this atom ranging from 105.13 (3) to 113.54 (9)°. The crystal packing does not involve any significant inter-molecular inter-actions, although the benzene rings are involved in a number of weak intra- and inter-molecular C-H⋯π inter-actions.

| S-EPMC3008992 | 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

{4-[(2,4-Dichloro-benzo-yloxy)meth-yl]-1-phenyl-1H-1,2,3-triazol-5-yl}methyl 2,4-dichloro-benzoate.

Project description:In the title molecule, C(24)H(15)Cl(4)N(3)O(4), the triazole ring makes dihedral angles of 72.02?(12), 81.60?(12) and 73.82?(11)°, respectively, with the adjacent phenyl ring and the two dichloro-benzene rings. In the crystal, a weak C-H?N inter-action, a short Cl?Cl contact [3.307?(2)?Å] and a ?-? stacking inter-action [centroid-centroid distance = 3.568?(4)?Å] are observed. An intra-molecular C-H?O inter-action is also present.

| S-EPMC3201422 | biostudies-literature

2-n-Butyl-6-chloro-1-(2,4-dimethyl-phenyl-sulfon-yl)-1H-benzimidazole-2-n-butyl-5-chloro-1-(2,4-dimethyl-phenyl-sulfon-yl)-1H-benzimidazole (0.759/0.241).

Project description:The title compound, 0.759C(19)H(21)ClN(2)O(2)S·0.241C(19)H(21)ClN(2)O(2)S, was synthesized by aryl-sulfonyl-ation of 2-n-butyl-5-chloro-1H-benzimidazole in the presence of triethyl-amine. The crystal structure is composed of two mol-ecules, 2-n-butyl-6-chloro-1-(2,4-dimethylphenyl-sulfon-yl)-1H-benzimidazole and 1-(2,4-dimethylphenyl-sulfon-yl)-2-n-butyl-5-chloro-1H-benz-imidazole, in the refined ratio of 0.759 (4):0.241 (4) disordered at the same position in the unit cell. The mol-ecule has three essentially planar fragments viz. benzimidazole, dimethyl-benzene and n-butyl (r.m.s. deviations of 0.009, 0.024 and 0.003 Å, respectively). The angle between the benzimidazole and dimethyl-benzene fragments is 86.0 (1)°. In the crystal, pairs of inter-molecular C-H⋯π inter-actions form centrosymmetrical dimers, which are linked by weak inter-molecular C-H⋯O hydrogen bonds.

| S-EPMC3238991 | 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