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3-Chloro-phenyl 4-methyl-benzoate.

ABSTRACT: 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.

SUBMITTER: Gowda BT

PROVIDER: S-EPMC2962023 | biostudies-literature | 2008 Jul

REPOSITORIES: biostudies-literature

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3-Chloro-phenyl 4-methyl-benzoate.

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

Acta crystallographica. Section E, Structure reports online 20080705 Pt 8

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 ...[more]

PMID: 21203110

Similar Datasets

4-Methyl-phenyl 4-chloro-benzoate.

Project description: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).

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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.

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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)°.

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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.

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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)°.

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2-Benzoyl-4-chloro-phenyl benzoate.

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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.

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