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Isopropyl 4-nitro-benzoate.

ABSTRACT: In the mol-ecule of the title compound, C(10)H(11)NO(4), the nitro group is approximately coplanar with the benzene ring [dihedral angle = 4.57?(10)°], while the carboxyl-ate group is slightly twisted, making an angle of 12.16?(8)°. In the crystal, weak inter-molecular C-H?O hydrogen bonding and ?-? stacking inter-actions [centroid-centroid distances = 3.670?(2) and 3.665?(2)?Å] are observed.

SUBMITTER: Zou P

PROVIDER: S-EPMC3201251 | biostudies-literature |

REPOSITORIES: biostudies-literature

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Bis[1-(isopropyl-ideneamino)guanidinium] bis-(3-nitro-benzoate) monohydrate.

Project description:The asymmetric unit of the title salt hydrate, 2C(4)H(11)N(4) (+)·2C(7)H(4)NO(4) (-)·H(2)O, comprises two independent 1-(isopropyl-ideneamino)guanidinium cations, two independent 3-nitro-benzoate anions and a water mol-ecule of crystallization. There are minimal geometric differences between the two planar [maximum deviations 0.061?(2) and 0.088?(2)?Å] cations, and between the two almost planar anions [C-C-C-O and C-C-N-O torsion angles of 0.3?(3) and 11.1?(4) °, respectively in the first anion and -173.7?(2) and -0.1?(4), respectively in the second anion]. Extensive O-H?O and N-H?O hydrogen bonding between all components of the structure leads to the formation of a two-dimensional array with an undulating topology in the bc plane.

| S-EPMC2972075 | biostudies-literature

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

Project description:In the title compound, C(10)H(9)ClN(2)O(6), the two nitro groups and the ester group are oriented with respect to the benzene ring at dihedral angles of 49.42?(13)/87.61?(13) and 9.10?(10)°, respectively. In the crystal structure, a weak C-H?O inter-action is present. A short Cl?O contact of 2.972?(2)?Å is also observed in the crystal structure.

| S-EPMC3009116 | biostudies-literature

Guanidinium 3-nitro-benzoate.

Project description:The title compound, CH(6)N(3) (+)·C(7)H(4)NO(4) (-), an anhydrous guanidinium salt, shows a N-H?O hydrogen-bond network in which the guanidinium cation is involved in three cyclic R(2) (1)(6) hydrogen-bonding associations with separate carboxyl-ate O-atom acceptors. Further peripheral associations include a cyclic R(1) (2)(4) cation-anion inter-action, forming inter-linked undulating sheets in the three-dimensional structure.

| S-EPMC3007565 | biostudies-literature

Imidazolium 3-nitro-benzoate.

Project description:In the title compound, C(3)H(5)N(2) (+)·C(7)H(4)NO(4) (-), the benzene ring forms a dihedral angle of 40.60?(5)° with the imidizolium ring. The nitro-benzoate anion is approximately planar: the benzene ring makes dihedral angles of 3.8?(3) and 3.2?(1)° with the nitro and carboxyl-ate groups, respectively. In the crystal structure, the cations and anions are linked by inter-molecular N-H?O hydrogen bonds, forming a zigzag chain along the b axis.

| S-EPMC2977721 | biostudies-literature

4-Isopropyl-amino-3-nitro-benzonitrile.

Project description:In the title compound, C(10)H(11)N(3)O(2), the nitro group is essentially coplanar with the aromatic ring [dihedral angle = 3.4?(3)°] and forms an intra-molecular N-H?O hydrogen bond with the amine group. In the crystal, weak aromatic C-H?O and C-H?N hydrogen bonds link the mol-ecules. Weak aromatic ring ?-? inter-actions [minimum ring centroid-centroid separation = 3.9841?(16)?Å] are also present.

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N-Isopropyl-3-methyl-2-nitro-benzamide.

Project description:In the title compound, C(11)H(14)N(2)O(3), the bond lengths and angles are within normal ranges. Weak inter-molecular N-H?O inter-actions link the mol-ecules into chains along the a axis. A non-classical intra-molecular C-H?O inter-action (nitro O atom and a H atom of the nearest methyl group) is found, forming a six-membered ring with a twisted conformation. This six-membered ring has a twisted conformation.

| S-EPMC2970120 | biostudies-literature

Isopropyl-aminium 2-carb-oxy-4,5-di-chloro-benzoate.

Project description:In the structure of the 1:1 proton-transfer compound of isopropyl-amine with 4,5-dichloro-phthalic acid, C(3)H(10)N(+)·C(8)H(3)Cl(2)O(4) (-), the three cation H-atom donors associate with three separate carboxyl O-atom anion acceptors, giving conjoint cyclic R(4) (4)(12), R(4) (4)(16) hydrogen-bonding cation-anion inter-actions in a one-dimensional ribbon structure. In the anions, the carboxyl groups lie slightly out of the plane of the benzene ring [maximum deviations = 0.439?(1) for a carboxylic acid O atom and 0.433?(1)?Å for a carboxyl-ate O atom]. However, the syn-related proton of the carboxylic acid group forms the common short intra-molecular O-H?O(carbox-yl) hydrogen bond.

| S-EPMC2980220 | biostudies-literature

4-Formyl-2-nitro-phenyl 3-nitro-2-methyl-benzoate.

Project description:In the title formyl nitro aryl benzoate derivative, C15H10N2O7, the benzene rings form a dihedral angle of 4.96?(3)°. The mean plane of the central ester group, C-O-C-(=O)-C (r.m.s. deviation = 0.0484?Å), is twisted away from the formyl nitro aryl and benzoate rings by 46.61?(5) and 49.93?(5)°, respectively. In the crystal, the mol-ecules are packed forming C-H?O inter-actions in chains which propagate along [010]. Edge-fused R (3) 3(15) rings are generated along this direction.

| S-EPMC3914067 | biostudies-literature

Methyl 4-chloro-3-nitro-benzoate.

Project description:In the title compound, C(8)H(6)ClNO(4), the mol-ecules are linked by C-H?O inter-actions to form a chain parallel to the a axis. The chains are further connected by slipped ?-? stacking between symmetry-related benzene rings, with a centroid-to-centroid distance of 3.646?(2)?Å and an inter-planar distance of 3.474?Å, resulting in an offset of 1.106?Å.

| S-EPMC2960159 | biostudies-literature

Ethyl 4-chloro-3-nitro-benzoate.

Project description:In the mol-ecule of the title compound, C(9)H(8)ClNO(4), an intra-molecular C-H?O hydrogen bond results in the formation of a planar five-membered ring, which is nearly coplanar with the adjacent six-membered ring, the rings being oriented at a dihedral angle of 4.40?(3)°. In the crystal structure, inter-molecular C-H?O hydrogen bonds link the mol-ecules.

| S-EPMC2960261 | biostudies-literature

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