Browse
Submit Data
Databases
API
Help

Dataset Information

14 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

4-Methyl-phenyl 4-chloro-benzoate.

ABSTRACT: The crystal structure of the title compound, C(14)H(11)ClO(2), is similar to those of phenyl benzoate, 4-methyl-phenyl benzoate and 4-methyl-phenyl 4-methyl-benzoate. The dihedral angle between the phenyl and benzene rings is 51.86?(4)°. The mol-ecules crystallize in planes parallel to (02).

SUBMITTER: Gowda BT

PROVIDER: S-EPMC2915044 | biostudies-literature | 2007 Dec

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

4-Methyl-phenyl 4-chloro-benzoate.

Gowda B Thimme BT Svoboda Ingrid I Babitha K S KS Fuess Hartmut H

Acta crystallographica. Section E, Structure reports online 20071206 Pt 1

The crystal structure of the title compound, C(14)H(11)ClO(2), is similar to those of phenyl benzoate, 4-methyl-phenyl benzoate and 4-methyl-phenyl 4-methyl-benzoate. The dihedral angle between the phenyl and benzene rings is 51.86 (4)°. The mol-ecules crystallize in planes parallel to (02). ...[more]

PMID: 21200965

Similar Datasets

4-Chloro-phenyl 4-methyl-benzoate.

Project description:The crystal structure of the title compound (4CP4MBA), C(14)H(11)ClO(2), resembles those of 3-chloro-phenyl 4-methyl-benzoate (3CP4MBA), 4-methyl-phenyl 4-methyl-benzoate (4MP4MBA), 4-methyl-phenyl 4-chloro-benzoate (4MP4CBA) and other aryl benzoates with similar bond parameters. The dihedral angle between the benzene rings in 4CP4MBA is 63.89?(8)°, compared with 71.75?(7)° in 3CP4MBA, 63.57?(5)° in 4MP4MBA and 51.86?(4)° in 4MP4CBA. In the crystal structure of the title compound, the mol-ecules are linked into an infinite chain along the a axis via C-H-O hydrogen bonds.

| S-EPMC2962144 | biostudies-literature

3-Chloro-phenyl 4-methyl-benzoate.

Project description:The crystal structure of the title compound 3CP4MBA, C(14)H(11)ClO(2), resembles those of 3-methyl-phenyl 4-methyl-benzoate (3MP4MBA), 4-methyl-phenyl 4-methyl-benzoate (4MP4MBA), 4-methyl-phenyl 4-chloro-benzoate (4CP4MBA) and other aryl benzoates with similar bond parameters. The dihedral angle between the benzene rings in 3CP4MBA is 71.75?(7)°, compared with 56.82?(7)° in 3MP4MBA and 63.57?(5)° in 4MP4MBA. In the crystal structure, the mol-ecules are aligned with their long axis approximately along the [101] direction and stacked along the c axis.

| S-EPMC2962023 | biostudies-literature

2-Chloro-phenyl 4-methyl-benzoate.

Project description:The conformation of the C=O bond in the title compound, C(14)H(11)ClO(2), is anti to the Cl atom, similar to what was observed in 2-methyl-phenyl 4-methyl-benzoate. The dihedral angle between the two aromatic rings is 59.36?(7)°.

| S-EPMC2962170 | biostudies-other

3-Chloro-phenyl benzoate.

Project description:The C=O group in the title compound, C(13)H(9)ClO(2), is syn to the chloro group. The two aromatic rings are twisted by 56.88?(6)°. Adjacent mol-ecules are linked via weak C-H?O hydrogen bonding into a linear chain.

| S-EPMC2962204 | biostudies-literature

4-(4-Chloro-benzo-yl)-3-methyl-1-phenyl-1H-pyrazol-5-yl 4-chloro-benzoate.

Project description:In the title compound, C(24)H(16)Cl(2)N(2)O(3), the three benzene rings are twisted with respect to the central pyrazole ring, making dihedral angles of 71.56?(9) (4-chloro-benzo-yloxy), 57.55?(8) (4-chloro-benzo-yl) and 39.33?(1)° (phen-yl).

| S-EPMC3239043 | biostudies-literature

Phenyl 4-methyl-benzoate.

Project description:The structure of the title compound, C(14)H(12)O(2), resembles those of phenyl benzoate and 4-methyl-phenyl benzoate, with similar bond parameters. The two aromatic rings make a dihedral angle of 76.0?(1)°. The plane of the central -C(=O)-O- group is twisted by 9.4?(2)° out of the plane of the benzoyl ring, and by 83.3?(1)° out of the plane of the phenyl ring. The crystal structure exhibits weak parallel stacking of the benzoyl rings, with an inter-planar distance of 3.65?Å and an offset of 1.84?Å. The methyl group shows orientational disorder.

| S-EPMC2971075 | biostudies-literature

2-Methyl-phenyl 4-methyl-benzoate.

Project description:The conformation of the C=O bond in the title compound 2MP4MBA, C(15)H(14)O(2), is anti to the ortho-methyl group in the phen-oxy ring. The bond parameters in 2MP4MBA are similar to those in 3-methyl-phenyl 4-methyl-benzoate (3MP4MBA), 4-methyl-phenyl 4-methyl-benzoate (4MP4MBA) and other aryl benzoates. The dihedral angle between the two aromatic rings in 2MP4MBA is 73.04?(8)°.

| S-EPMC2962198 | biostudies-literature

2,4,6-Trinitro-phenyl 4-chloro-benzoate.

Project description:In the title benzoate derivative, C13H6ClN3O8, the planes of the benzene rings form a dihedral angle of 63.46?(5)°. The dihedral angles between the benzene ring and its nitro groups are 12.78?(16)° for the first ortho, 28.4?(4) and 17.4?(4)° for the second (disordered) ortho and 3.58?(16)° for the para nitro group. The central ester moiety, -C-(C=O)-O-, is essentially planar (r.m.s. deviation for all non-H atoms = 0.0229?Å) and forms dihedral angles of 7.37?(14)° with the chloro-substituted benzene ring and 69.85?(6)° with the trinitro-substituted benzene ring. One of the nitro groups was refined as disordered over two sets of sites with fixed site occupancies of 0.61 and 0.39. In the crystal, mol-ecules are linked by weak C-H?O hydrogen bonds, forming a three-dimensional network.

| S-EPMC3629618 | biostudies-literature

Benzoyl-methyl 4-chloro-benzoate.

Project description:The asymmetric unit of the title compound, C(15)H(11)ClO(3), contains three mol-ecules, A, B, and C. Mol-ecules A and B are aligned edge-to-face, whereas mol-ecules B and C are aligned almost parallel to each other. The crystal structure displays C-H?? and ?-? [centroid-centroid distances of 3.960?(4), 3.971?(4) and 3.971?(4) for mol-ecules A, B and C, respectively] parallel-displaced inter-actions, and C-H?O hydrogen bonds.

| S-EPMC2960412 | biostudies-literature

2,4,6-Tri-nitro-phenyl 3-chloro-benzoate.

Project description:In the title benzoate derivative, C13H6ClN3O8, the planes of the benzene rings form a dihedral angle of 73.59?(7)°. The central ester unit forms an angle of 20.38?(12)° with the chloro-substituted benzene ring. In the crystal, mol-ecules are linked by weak C-H?O inter-actions, forming helical chains along [101] and [100].

| S-EPMC3685104 | 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