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Methyl 3,5-dibromo-2-diacetyl-amino-benzoate.

ABSTRACT: The title methyl benzoate compound, C(12)H(11)Br(2)NO(4), consists of an ortho-substituted diacetyl-amino group and meta-substituted Br atoms. The crystal packing is stabilized by weak inter-molecular C-H⋯O inter-actions.

SUBMITTER: Jasinski JP

PROVIDER: S-EPMC3200936 | biostudies-literature |

REPOSITORIES: biostudies-literature

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Methyl 3,5-dibromo-4-methyl-benzoate.

Project description:In the title compound, C(9)H(8)Br(2)O(2), the mol-ecule is essentially planar with an r.m.s. deviation of 0.0652?Å from the mean plane through all non-H atoms and a dihedral angle of 7.1?(2)° between the benzene ring plane and the carboxyl-ate substituent. In the crystal structure, weak C-H?Br hydrogen bonds and weak inter-molecular O?Br contacts [3.095?(2)?Å], link adjacent mol-ecules into layers parallel to (102). Additional weak inter-molecular C-H?O hydrogen bond inter-actions stack the layers above and below the mol-ecular plane and down the a axis.

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2-Amino-5-methyl-pyridinium 2-hydr-oxy-3,5-dinitro-benzoate.

Project description:In the title mol-ecular salt, C(6)H(9)N(2) (+)·C(7)H(3)N(2)O(7) (-), the 2-amino-5-methyl-pyridinium cation is essentially planar, with a maximum deviation of 0.023?(1)?Å. There is an intra-molecular O-H?O hydrogen bond in the 3,5-dinitro-salicylate anion, which generates an S(6) ring motif. In the crystal, the protonated N atom and the 2-amino group are hydrogen bonded to the carboxyl-ate O atoms via a pair of N-H?O hydrogen bonds, forming an R(2) (2)(8) ring motif. Weak inter-molecular C-H?O inter-actions help to further stabilize the crystal structure.

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Methyl 2-methyl-3,5-dinitro-benzoate.

Project description:In the title compound, C(9)H(8)N(2)O(6), the methyl ester group is almost planar (r.m.s. deviation = 0.002 Å) and is oriented at a dihedral angle of 24.27 (16)° with respect to the benzene ring. The nitro groups make dihedral angles of 4.2 (5)° and 60.21 (11)° with the benzene ring. In the crystal, mol-ecules are linked by C-H⋯O inter-actions, resulting in zigzag chains.

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Methyl 4-chloro-3,5-dinitro-benzoate.

Project description:In the mol-ecule of the title compound, C(8)H(5)ClN(2)O(6), the two nitro groups and the ester group make dihedral angles of 29.6?(1)°, 82.3?(1)° and 13.7?(1)°, respectively, with the benzene ring. In the crystal structure weak C-H?O inter-actions are present.

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4-Methyl-anilinium 3,5-dinitro-benzoate.

Project description:The crystal structure of the title compound, C(7)H(10)N(+)·C(7)H(3)N(2)O(6) (-), displays N-H⋯O hydrogen bonding between the ammonium groups and the O atoms of the 3,5-dinitro-benzoate anions. Inter-molecular C-H⋯O inter-actions further stabilize the packing. An O atom of each of the nitro groups is disordered over two sites with site occupancy factors of 0.59 (5) and 0.41 (6).

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3,5-Dichloro-phenyl 4-methyl-benzoate.

Project description:The structure of the title compound, C(14)H(10)Cl(2)O(2), resembles those of 3-chloro-phenyl 4-methyl-benzoate, 2,6-dichloro-phenyl 4-methyl-benzoate and 2,4-dichloro-phenyl 4-methyl-benzoate, with similar bond parameters. The dihedral angle between the benzene and benzoyl rings is 48.81 (6)°.

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N-(2-Amino-3,5-dibromo-benz-yl)-N-methyl-cyclo-hexan-1-aminium p-toluenesulfonate.

Project description:The title compound, C(14)H(21)Br(2)N(2) (+)·C(7)H(7)O(3)S(-), features a salt of protonated bromhexine, a pharmaceutical used in the treatment of respiratory disorders, and the p-toluenesulfonate anion. The crystal packing is stabilized by inter-molecular N-H?O, N-H?Br and C-H?O hydrogen bonds.

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3,5-Dibromo-2,2,6,6,7,7-hexa-methyl-octane-4-one.

Project description:In the title mol-ecule, C14H26Br2O, the central carbonyl group (C3O) is essentially planar (r.m.s. deviation = 0.0021 Å). The Br atoms lie on the same side of the mol-ecule and are approximately syn, with a Br-C⋯C-Br torsion angle of -43.52 (13)°. The crystal structure is devoid of any specific inter-molecular inter-actions.

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Crystal structures of methyl 3,5-di-bromo-4-cyano-benzoate and methyl 3,5-di-bromo-4-iso-cyano-benzoate.

Project description:The title crystals, C9H5Br2NO2, are the first reported 2,6-dihalophenyl cyanide-isocyanide pair that have neither three- nor two-dimensional isomorphism. Both crystals contain contacts between the carbonyl O atom and a Br atom. In the crystal of the cyanide, R22(10) inversion dimers form based on C≡N⋯Br contacts, a common packing feature in this series of crystals. In the isocyanide, the corresponding N≡C⋯Br contacts are not observed. Instead, the iso-cyano C atom forms contacts with the meth-oxy C atom. RNC was refined as a two-component pseudo-merohedral twin.

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Methyl 4-amino-3-methyl-benzoate.

Project description:In the mol-ecule of the title compound, C(9)H(11)NO(2), the methyl C and amino N atoms bonded to the benzene ring lie in the ring plane. Intra-molecular C-H⋯O hydrogen bonding results in the formation of a five-membered planar ring, which is oriented at a dihedral angle of 2.73 (3)° with respect to the benzene ring, so they are nearly coplanar. In the crystal structure, inter-molecular N-H⋯O hydrogen bonds link the mol-ecules into chains elongated along the c axis and stacked along the b axis.

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