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2,4,6-Trinitro-phenyl 3-methyl-benzoate.

ABSTRACT: In the title benzoate derivative, C(14)H(9)N(3)O(8), the benzene rings form a dihedral angle of 87.48 (5)°. The central ester unit forms an angle of 19.42 (7)° with the methyl-benzene ring, indicating a significant twist. In the crystal, the mol-ecules are linked by weak C-H⋯O inter-actions forming a helical chain along [010].

SUBMITTER: Moreno-Fuquen R

PROVIDER: S-EPMC3393988 | biostudies-literature |

REPOSITORIES: biostudies-literature

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

Project description:In the title compound, C(14)H(9)N(3)O(8), the benzene rings form a dihedral angle of 69.02?(5)°. The central ester group is rotated by 25.86?(9)° relative to the p-tolyl group. In the crystal, the mol-ecules are linked by C-H?O inter-actions into helical chains along [010].

| S-EPMC3515213 | biostudies-literature

2,4,6-Trinitro-phenyl benzoate.

Project description:In the title mol-ecule, C13H7N3O8, the phenyl and benzene rings are rotated from the mean plane of the central ester group by 18.41?(9) and 81.80?(5)°, respectively. The dihedral angle between the rings is 80.12?(14)°. In the crystal, mol-ecules are linked by weak C-H?O inter-actions, forming helical chains along [010].

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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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Triethyl-ammonium 1,3-dimethyl-5-(2,4,6-trinitro-phenyl)barbiturate.

Project description:In the title mol-ecular salt [systematic name: triethyl-ammonium 1,3-dimethyl-2,6-dioxo-5-(2,4,6-trinitro-phen-yl)-1,2,3,6-tetra-hydro-pyrimidin-4-olate], C(6)H(16)N(+)·C(12)H(8)N(5)O(9) (-), the dihedral angle between the aromatic rings in the anion is 46.88?(8)°. The nitro group para to the ring junction is almost coplanar with its attached ring [dihedral angle = 0.76?(3)°], but the two ortho-nitro groups are substanti-ally twisted from the ring plane, by 47.91?(2) and 42.90?(1)°. In the crystal, the cation and anion are linked by an N-H?O=C hydrogen bond; these dimeric associations are further connected by weak C-H?O bonds to form linear supra-molecular chains extending in the [001] direction.

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4-[(E)-2-(2,4,6-Trinitro-phenyl)ethyl-idene]benzonitrile.

Project description:In the crystal of the title compound, C(15)H(8)N(4)O(6), the mol-ecules are organized in layers due to their linkage by weak C-H?N hydrogen bonds. The layers are themselves inter-connected by weak C-H?O hydrogen bonds and ?-? inter-actions [centroid-centroid distances = 3.8690?(15) and 3.9017?(16)?Å]. The dihedral angle between the rings is 31.9?(1)°.

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2,4,6-Trinitro-N-[4-(phenyl-diazen-yl)phen-yl]aniline.

Project description:The title compound, C(18)H(12)N(6)O(6), was prepared from the reaction of 4-(phenyl-diazen-yl)aniline (aniline yellow) with picryl-sulfonic acid. The dihedral angle formed by the two benzene rings of the diphenyl-diazenyl ring system is 6.55?(13)° and that formed by the rings of the picrate-aniline ring system is 48.76?(12)°. The mol-ecule contains an intra-molecular aniline-nitro N-H?O hydrogen bond.

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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].

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2,4,6-Tri-nitro-phenyl 4-bromo-benzoate.

Project description:In the title benzoate derivative, C13H6BrN3O8, the benzene rings form a dihedral angle of 80.90?(9)°. The ester moiety forms dihedral angles of 3.2?(2) and 82.8 4(10)° with the benzene and picryl rings, respectively. The Br atom is disordered over two positions, with the site occupancy for the minor component being 0.48?(4). The crystal structure features C-H?O inter-actions, which generate a three-dimensional network.

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

Project description:In the title picryl-substituted ester, C13H6BrN3O8, the mean plane of the central ester C-O-C(=O)-C fragment (r.m.s. deviation= 0.0186?Å) is rotated by 84.73?(7)° and 19.92?(12)° to the picryl and phenyl rings, respectively. In the crystal, the mol-ecules are linked by C-H?O inter-actions, forming centrosymmetric dimers enclosing R (2) 2(10) and R (2) 2(22) ring motifs along [001] and further helical chains of dimers enclosing R (2) 2(10) ring motifs along [010].

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2-(4-Amino-phen-yl)-1-phenyl-diazenium 2,4,6-trinitro-phenolate.

Project description:In the title salt, C(12)H(12)N(3) (+)·C(6)H(2)N(3)O(7) (-), the diazenyl group of the 4-(phenyl-diazen-yl)aniline mol-ecule is protonated and forms a hydrogen bond with the phenolate O-atom acceptor of the picrate anion. Structure extension occurs through two symmetrical inter-ion three-centre amine N-H⋯O,O'(nitro) hydrogen-bonding associations [graph set R(1) (2)(4)], giving a convoluted two-dimensional network structure.

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