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Crystal structure of 2-methyl-3-nitro-benzoic anhydride.

ABSTRACT: The title mol-ecule, C16H12N2O7, lies on a twofold rotation axis which bis-ects the central O atom. The dihedral angle between two symmetry-related benzene rings is 48.54 (9)°. In the crystal, mol-ecules are linked by weak C-H⋯O hydrogen bonds which generate C(13) chains running parallel to [31-1].

SUBMITTER: Moreno-Fuquen R

PROVIDER: S-EPMC4518930 | biostudies-literature |

REPOSITORIES: biostudies-literature

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Crystal structure of 2,4,6-tri-methyl-benzoic anhydride.

Project description:The title compound, C20H22O3, was formed in the reaction between 2,4,6-tri-methyl-benzoic acid and N,N-diiso-propyl-ethyl-amine in the presence of 1,3-di-chloro-1,3-bis-(di-methyl-amino)-propenium hydrogen dichloride, and was recrystallized from diethyl ether solution. It is the first exclusively alkyl-substituted benzoic anhydride to have been structurally characterized. The asymmetric unit consists of a half mol-ecule, the other half of which is generated by twofold rotation symmetry; the dihedral angle between the symmetry-related aromatic rings is 54.97?(3)°. The geometric parameters of the aromatic ring are typical of those for 2,4,6-tri-methyl-phenyl substituted groups. The C=O and C-O bond lengths are 1.1934?(12) and 1.3958?(11)?Å, respectively, and the angle between these three atoms (O=C-O) is 121.24?(9)°. In the crystal, mol-ecules are linked by weak C-H?O hydrogen bonds and C-H?? inter-actions. The packing features wavy chains that extend parallel to [001].

| S-EPMC5683502 | biostudies-literature

Crystal structures of four isomeric hydrogen-bonded co-crystals of 6-methyl-quinoline with 2-chloro-4-nitro-benzoic acid, 2-chloro-5-nitro-benzoic acid, 3-chloro-2-nitro-benzoic acid and 4-chloro-2-nitro-benzoic acid.

Project description:The structures of the four isomeric compounds of 6-methyl-quinoline with chloro- and nitro-substituted benzoic acids, C7H4ClNO4·C10H9N, namely, 2-chloro-4-nitro-benzoic acid-6-methyl-quinoline (1/1), (I), 2-chloro-5-nitro-benzoic acid-6-methyl-quinoline (1/1), (II), 3-chloro-2-nitro-benzoic acid-6-methyl-quinoline (1/1), (III), and 4-chloro-2-nitro-benzoic acid-6-methyl-quinoline (1/1), (IV), have been determined at 185-190 K. In each compound, the acid and base mol-ecules are linked by a short hydrogen bond between a carboxyl O atom and an N atom of the base. The O⋯N distances are 2.5452 (12), 2.6569 (13), 2.5640 (17) and 2.514 (2) Å, respectively, for compounds (I)-(IV). In the hydrogen-bonded acid-base units of (I), (III) and (IV), the H atoms are each disordered over two positions with O site:N site occupancies of 0.65 (3):0.35 (3), 0.59 (4):0.41 (4) and 0.48 (5):0.52 (5), respectively, for (I), (III) and (IV). The H atom in the hydrogen-bonded unit of (II) is located at the O-atom site. In all of the crystals of (I)-(IV), π-π inter-actions between the quinoline ring system and the benzene ring of the acid mol-ecule are observed. In addition, a π-π inter-action between the benzene rings of adjacent acid mol-ecules and a C-H⋯O hydrogen bond are observed in the crystal of (I), and C-H⋯O hydrogen bonds and O⋯Cl contacts occur in the crystals of (III) and (IV). These inter-molecular inter-actions connect the acid and base mol-ecules, forming a layer structure parallel to the bc plane in (I), a column along the a-axis direction in (II), a layer parallel to the ab plane in (III) and a three-dimensional network in (IV). Hirshfeld surfaces for the title compounds mapped over d norm and shape index were generated to visualize the weak inter-molecular inter-actions.

| S-EPMC7643240 | biostudies-literature

Crystal structure of 4-(tri-methyl-germ-yl)benzoic acid.

Project description:The title compound, [Ge(CH3)3(C7H5O2)], was obtained as a by-product in the synthesis of the corresponding aldehyde. Two slightly different mol-ecules are present in the asymmetric unit. In both mol-ecules, the geometry of the aromatic ring plane is distorted by varying intensities. Additionally, the Ge atoms deviate from the mean aromatic ring planes. Whereas the distance of the Ge atom to the ring plane is only 0.101?(4)?Å in the first mol-ecule, this distance is increased to 0.210?(4)?Å in the second. In the crystal structure, centrosymmetric O-H?O hydrogen-bonded dimers are formed. The title compound is isostructural with the Si analogue [Haberecht et al. (2004 ?). Acta Cryst. E60, o329-0330].

| S-EPMC4459299 | biostudies-literature

Crystal structure of 3-acet-oxy-2-methyl-benzoic acid.

Project description:In the title mol-ecule, C10H10O4, the carb-oxy-lic acid group is twisted by 11.37 (15)° from the plane of the benzene ring and the acet-oxy group is twisted from this plane by 86.60 (17)°. In the crystal, mol-ecules are linked by pairs of O-H⋯O hydrogen bonds, forming inversion dimers with the expected R 2 (2)(8) graph-set motif.

| S-EPMC4518910 | biostudies-literature

2-Methyl-amino-5-nitro-benzoic acid.

Project description:The title compound, C(8)H(8)N(2)O(4), is almost planar (r.m.s. deviation = 0.037?Å) and an intra-molecular N-H?O hydrogen bond generates an S(6) ring. In the crystal, inversion dimers linked by pairs of O-H?O hydrogen bonds generate R(2) (2)(8) loops. Inter-molecular N-H?O hydrogen bonds (involving the same H atom that forms the intra-molecular hydrogen bond) link the dimers into infinite sheets lying parallel to (102).

| S-EPMC2979349 | biostudies-literature

Crystal structure of 2-{[1-(2-methyl-5-nitro-1H-imidazol-1-yl)propan-2-yl-oxy]carbon-yl}benzoic acid.

Project description:In the title compound, C15H15N3O6, the dihedral angle between the planes of the benzene and imidazole rings is 34.93?(10)°. An intra-molecular C-H?O hydrogen bond is observed. In the crystal, O-H?N hydrogen bonds link the mol-ecules into chains parallel to the c axis.

| S-EPMC4257427 | biostudies-literature

Crystal structure of ?-methyl l-glutamate N-carb-oxy anhydride.

Project description:In the title compound, C7H9NO5, alternative name N-carb-oxy-l-glutamic anhydride ?-methyl ester, the oxazolidine ring is essentially planar with a maximum deviation of 0.020?(3)?Å. In the crystal, mol-ecules are linked by N-H?O hydrogen bonds between the imino group and the carbonyl O atom in the methyl ester group, forming a tape structure along the a-axis direction. The tapes are linked by C-H?O inter-actions into a sheet parallel to the ac plane. The tapes are also stacked along the b axis with short contacts between the oxazolidine rings [C?O contact distances = 2.808?(4)-3.060?(4)?Å], so that the oxazolidine rings are arranged in a layer parallel to the ab plane. This arrangement of the oxazolidine rings is very preferable for the polymerization of the title compound in the solid state.

| S-EPMC4331887 | biostudies-other

Crystal structure of 2,3-di-methyl-maleic anhydride: continuous chains of electrostatic attraction.

Project description:In the crystal structure of 2,3-di-methyl-maleic anhydride, C6H6O3, the closest non-bonding inter-molecular distances, between the carbonyl C and O atoms of neighboring mol-ecules, were measured as 2.9054 (11) and 3.0509 (11) Å, which are well below the sum of the van der Waals radii for these atoms. These close contacts, as well as packing motifs similar to that of the title compound, were also found in the crystal structure of maleic anhydride itself and other 2,3-disubstituted maleic anhydrides. Computational modeling suggests that this close contact is caused by strong electrostatic inter-actions between the carbonyl C and O atoms.

| S-EPMC4571365 | biostudies-literature

Crystal structure of 4-amino-benzoic acid-4-methyl-pyridine (1/1).

Project description:In the title 1:1 adduct, C6H7N·C7H7NO2, the carb-oxy-lic acid group is twisted at an angle of 4.32 (18)° with respect to the attached benzene ring. In the crystal, the carb-oxy-lic acid group is linked to the pyridine ring by an O-H⋯N hydrogen bond, forming a dimer. The dimers are linked by N-H⋯O hydrogen bonds, generating (010) sheets.

| S-EPMC4384565 | biostudies-literature

Crystal structure of 3,5-di-methyl-phenyl 2-nitro-benzene-sulfonate.

Project description:The title compound, C14H13NO5S, was synthesized via a nucleophilic substitution reaction between 3,5-di-methyl-phenol and 2-nitro-benzene-sulfonyl chloride. The aromatic rings attached to the SO3 group are oriented in a gauche fashion around the ester S-O bond, with a C-S-O-C torsion angle of 84.68?(11)°. The mol-ecules form centrosymmetric dimers via ?-? stacking inter-actions between 3,5-di-methyl-phenyl groups (centroid-centroid distance = 3.709?Å). An inter-molecular S=O?N inter-action between the sulfonyl and nitro groups, with an O?N distance of 2.9840?(18)?Å, organizes the dimers into columns extending along [011]. These columns are further assembled into (111) layers through C-H?O inter-actions.

| S-EPMC4555383 | biostudies-literature

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