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Crystal structure of 1,10-phenanthrolinium 3-hy-droxy-2,4,6-tri-nitro-phenolate.

ABSTRACT: In the title molecular salt, C12H9N2 (+)·C6H2N3O8 (-), the cation and anion are connected by an N-H⋯O hydrogen bond. In the anion, an intra-molecular O-H⋯O hydrogen bond with an S(6) ring motif is observed. The planes of two of the nitro groups are approximately parallel to the plane of the benzene ring, making dihedral angles of 3.9 (2) and 15.3 (2)°, while the third nitro group is almost perpendicular to the benzene ring, with a dihedral angle of 78.6 (3)°. In the crystal, cation-anion pairs related by an n-glide plane are connected by C-H⋯O hydrogen bonds, forming a chain structure along [101]. Sensitivity tests and thermal testing indicate that the title salt is an insensitive high-energy-density material (IHEDM).

SUBMITTER: Muthulakshmi S

PROVIDER: S-EPMC4518991 | biostudies-literature |

REPOSITORIES: biostudies-literature

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2-[(Pyridin-2-yl)amino]-pyridinium 2,4,6-tri-nitro-phenolate.

Project description:In the cation of the title salt, C10H10N3 (+)·C6H2N3O7 (-), the pyridine and pyridinium rings are linked by an intra-molecular N-H?N hydrogen bond and are approximately coplanar, with a dihedral angle between their planes of 4.24?(6)°. In the crystal, the cations and anions are linked through N-H?O hydrogen bonds, forming supra-molecular chains propagating along the c-axis direction. ?-? stacking is observed between neighbouring chains, the centroid-centroid distances being 3.7638?(11) (between pyridinium rings) and 3.5331?(11)?Å (between benzene rings).

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Project description:The cation and anion of the title mol-ecular salt, C(7)H(10)NO(+)·C(6)H(2)N(3)O(8) (-), are linked via an N-H⋯O hydrogen bond. An intra-molecular O-H⋯O hydrogen bond is also found in the anion. In the crystal, the anions self-assemble via O-H⋯O hydrogen bonds, forming a C(9) supra-molecular chain the b axis. Further inter-molecular N-H⋯O inter-actions also occur.

| S-EPMC3052155 | biostudies-literature

Crystal structure and Hirshfeld surface analysis of 2-hy-droxy-7-meth-oxy-1,8-bis-(2,4,6-tri-chloro-benzo-yl)naphthalene.

Project description:In the title compound, C25H12Cl6O4, the two carbonyl groups are oriented in a same direction with respect to the naphthalene ring system and are situated roughly parallel to each other, while the two 2,4,6-tri-chloro-benzene rings are orientated in opposite directions with respect to the naphthalene ring system: the carbonyl C-(C=O)-C planes subtend dihedral angles of 45.54?(15) and 30.02?(15)° to the naphthalene ring system are. The dihedral angles formed by the carbonyl groups and the benzene rings show larger differences, the C=O vectors being inclined to the benzene rings by 46.39?(16) and 79.78?(16)°. An intra-molecular O-H?O=C hydrogen bond forms an S(6) ring motif. In the crystal, no effective inter-molecular hydrogen bonds are found; instead, O?Cl and C?Cl close contacts are observed along the 21 helical-axis direction. The Hirshfeld surface analysis reveals several weak interactions, the major contributor being Cl?H/H?Cl contacts.

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2-Hy-droxy-7-nitro-cyclo-hepta-2,4,6-trien-1-one.

Project description:The title compound, also known as 7-nitro-tropolone, C7H5NO4, exists in the crystalline state as the 2-hy-droxy-7-nitro-cyclo-hepta-2,4,6-trien-1-one tautomer and not as 2-hy-droxy-3-nitro-cyclo-hepta-2,4,6-trien-1-one. The dihedral angle between the ring and the nitro group is 70.3 (2)°. In the crystal, neighbouring mol-ecules are linked into dimers by a pair of O-H⋯O hydrogen bonds. In addition, the crystal is stabilized by O⋯π [3.4039 (14) Å] and O⋯O [3.073 (2) Å] inter-actions.

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Crystal structure of piperidinium 4-nitro-phenolate.

Project description:In the title mol-ecular salt, C5H12N(+)·C6H4NO3 (-), the piperidine ring adopts a chair conformation and the cation is protonated at the N atom. In the anion, the nitro group is twisted at an angle of 10.30?(11)° with respect to the attached benzene ring. In the crystal, N-H?O hydrogen bonds link adjacent anions and cations into infinite chains propagating along [100]. The chains are linked by C-H?? inter-actions, forming sheets lying parallel to (001).

| S-EPMC4257431 | biostudies-literature

5-Hy-droxy-2-{(E)-[(3-nitro-phen-yl)iminio]meth-yl}phenolate.

Project description:The title compound, C(13)H(10)N(2)O(4), crystallized as the zwitterionic tautomer. As a result, the phenolate C-O(-) bond [1.296 (2) Å] is shorter than a normal Csp(2)-O(H) bond, and the azomethine C=N bond [1.314 (2) Å] is longer than a normal C=N double bond. The mol-ecule is nearly planar, the mean plane of the nitro-substituted benzene ring forming dihedral angles of 9.83 (7) and 8.45 (9)° with the other benzene ring and with the nitro group, respectively. The mol-ecular conformation is stabilized by an intra-molecular N-H⋯O hydrogen bond. In the crystal, strong O-H⋯O hydrogen bonds link the mol-ecules into double-stranded chains along the b-axis direction. Within the chains there are π-π interactions involving the benzene rings of adjacent molecules [centroid-centroid distance = 3.669 (1) Å]. The chains are linked via C-H⋯O hydrogen bonds, forming R(2) (1)(6), R(2) (1)(7) and R(2) (2)(10) ring motifs.

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Crystal structure of 2-{(E)-[(2-hy-droxy-phen-yl)iminium-yl]meth-yl}-4-methyl-phenolate.

Project description:The title compound, C14H13NO2, exists as a zwitterion in the solid state, with the H atom of the phenol group transferred to the imine N atom. The dihedral angle between the planes of the benzene rings is 10.13?(9)°. Intra-molecular N-H?O hydrogen bond generate S(6) and S(5) loops. In the crystal, mol-ecules are connected by O-H?O hydrogen bonds, generating C(9) chains propagating in the [010] direction.

| S-EPMC4420074 | biostudies-literature

Crystal structure of N-(2-hy-droxy-eth-yl)-5-nitro-isophthalamic acid monohydrate.

Project description:In the title compound, C10H10N2O6·H2O, the carb-oxy-lic acid group and the nitro group are essentially coplanar with the benzene ring [maximum deviation = 0.0264?(9)?Å], while the amide group is oriented at a dihedral angle of 9.22?(5)° with respect to the benzene ring. In the crystal, classical O-H?O and N-H?O hydrogen bonds and weak C-H?O inter-actions link the organic mol-ecules and water mol-ecules of crystallization into a three-dimensional supra-molecular architecture.

| S-EPMC4257245 | biostudies-literature

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⋯π inter-actions. The packing features wavy chains that extend parallel to [001].

| S-EPMC5683502 | biostudies-literature

(E)-4-Hy-droxy-2-[(2-hy-droxy-phen-yl)iminiometh-yl]phenolate.

Project description:The title compound, C(13)H(11)NO(3), crystallizes in a zwitterionic form and has a trans configuration about the C=N bond. The mol-ecule is almost planar, the dihedral angle between the two benzene rings being 4.32?(8)°. The two hy-droxy substit-uents are coplanar with each of their attached benzene rings [r.m.s. deviations of 0.0053?(2) and 0.0052?(2)?Å]. An intra-molecular N-H?O hydrogen bond formed between the iminium N and the phenolate O atom generates an S(6) ring motif. In the crystal, the mol-ecules are linked through O-H?O hydrogen bonds into chains along [110]. Two neighbouring chains are further connected through O-H?O hydrogen bonds in an anti-parallel manner. ?-? inter-actions are also observed, with centroid-centroid distances of 3.7115?(19) and 3.743?(2)?Å.

| S-EPMC3006709 | biostudies-literature

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