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L-Tryptophan 4-nitro-phenol tris-olvate.

ABSTRACT: The title compound, C(11)H(12)N(2)O(2)·3C(6)H(5)NO(3), comprises a zwitterionic amino acid formed by two nearly planar groups: (i) the indole ring and Cβ, and (ii) the carboxyl group, Cα, as well as the amine N atom, with r.m.s. deviations of 0.0084 and 0.0038 Å, respectively. The angle between these idealized planes is 39.47 (9)°. The amine group of the amino acid is in a syn (-sc) arrangement relative to the ring system. The overall crystal structure results from the packing of sheets parallel to the (001) planes. These sheets are formed by a pair of screw axis related parallel networks bound by hydrogen-bond and π-π stacking interactions. The intermolecular cohesion of all organic residues in each of the latter two-dimensional networks is achieved via strong hydrogen bonding, nitro-π and π-π stacking interactions.

SUBMITTER: Rodrigues VH

PROVIDER: S-EPMC3297960 | biostudies-literature |

REPOSITORIES: biostudies-literature

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Cyclo-linopeptide B methanol tris-olvate.

Project description:The title compound, C(56)H(83)N(9)O(9)S·3CH(3)OH, is a methanol tris-olvate of the cyclo-linopeptide cyclo(Met(1)-Leu(2)-Ile(3)-Pro(4)-Pro(5)-Phe(6)-Phe(7)-Val(8)-Ile(9)) (henceforth referred to as CLP-B), which was isolated from flaxseed oil. All the amino acid residues are in an l-configuration based on the CORN rule. The cyclic nona-peptide exhibits eight trans peptide bonds and one cis peptide bond observed between the two proline residues. The conformation is stabilized by an α-turn and two consecutive β-turns each containing a N-H⋯O hydrogen bond between the carbonyl group O atom of the first residue and the amide group H atom of the fourth (α-turn) or the third residue (β-turns), repectively. In the crystal, the components of the structure are linked by N-H⋯O and O-H⋯O hydrogen bonds into chains parallel to the a axis.

| S-EPMC3254409 | biostudies-literature

3-Methyl-4-nitro-phenol.

Project description:In the title mol-ecule, C(7)H(7)NO(3), the nitro group is oriented at 14.4?(3)° with respect to the plane of the benzene ring. The crystal structure is stabilized by O-H?O hydrogen bonds and further consolidated by C-H?O inter-actions.

| S-EPMC3275260 | biostudies-literature

2-Methyl-4-nitro-phenol.

Project description:The mol-ecule of the title compound, C(7)H(7)NO(3), is nearly planar [maximum deviation 0.112 (3) Å for one of the notro O atoms]. In the crystal structure, inter-molecular O-H⋯O and C-H⋯O inter-actions link the mol-ecules into a three-dimensional network.

| S-EPMC2969836 | biostudies-literature

5-Chloro-2-nitro-phenol.

Project description:The asymmetric unit of the title compound, C(6)H(4)ClNO(3), contains two independent mol-ecules in which the dihedral angles between the benzene ring and the nitro groups are 2.5 (1) and 8.5 (1)°. Intra-molecular O-H⋯O hydrogen bonds involving the hy-droxy and nitro substituents result in the formation of S(6) six-membered rings. In the crystal, O-H⋯O, O-H⋯Cl and C-H⋯O hydrogen bonds together with Cl⋯O contacts [3.238 (3) and 3.207 (3) Å] generate a three-dimensional network.

| S-EPMC3344497 | biostudies-literature

Dimethyl-ammonium 4-nitro-phenolate-4-nitro-phenol (1/1).

Project description:The title compound, C(2)H(8)N(+)·C(6)H(4)NO(3) (-)·C(6)H(5)NO(3), was synthesized from dimethyl-amine and 4-nitro-phenol in an overall yield of 85%. The dihdral angles between the nphenyl rings and their attached nitro groups are 5.7?(6) and 2.5?(7)°. In the crystal, there are strong hydrogen bonds between the ammonium group and the nitro-phenol and nitro-phenolate O atoms, and between the nitro-phenol and nitro-phenolate O atoms, forming a chain along the b-axis direction.

| S-EPMC2984031 | biostudies-literature

Morpholine-4-nitro-phenol (1/2).

Project description:In the title adduct, 2C6H5NO3·C4H9NO, the morpholine ring adopts a chair conformation. The dihedral angle between the two nitro-phenol rings is 69.47 (9)°. The nitro groups attached to the benzene rings make dihedral angles of 3.37 (16) and 3.14 (13)° in the two mol-ecules of nitro-phenol. The crystal structure is stabilized by N-H⋯O, O-H⋯N and O-H⋯O hydrogen bonds and further consolidated by C-H⋯O inter-actions, resulting in a three-dimensional network.

| S-EPMC3588998 | biostudies-literature

4-Nitro-phenol-piperazine (2/1).

Project description:In the title adduct, C6H5NO3·0.5C4H10N2, the piperazine ring possesses inversion symmetry and has a chair conformation. Its mean plane makes a dihedral angle of 65.45 (7)° with the 4-nitro-phenol ring. In the crystal, the piperazine ring is linked to two 4-nitro-phenol mol-ecules via O-H⋯N hydrogen bonds. The mol-ecules are also linked via bifurcated N-H⋯(O,O) hydrogen bonds involving the NO2 O atoms, forming a two-dimensional network lying parallel to (102). The networks are linked via C-H⋯O hydrogen bonds, forming a three-dimensional structure.

| S-EPMC3772477 | biostudies-literature

2-Amino-4-nitro-phenol monohydrate.

Project description:The title compound, C(6)H(6)N(2)O(3)·H(2)O, crystallizes with two formula units in the asymmetric unit. The mol-ecules are essentially planar with the nitro groups twisted slightly out of the ring planes [maximum deviations from the ring plane of 0.13 (2) and 0.22 (2) Å in the two mol-ecules]. The respective O-N-C-C torsion angles are 6.0 (4) and 12.5 (4)°. In the crystal structure, mol-ecules are linked by inter-molecular N-H⋯O, C-H⋯O, O-H⋯O and O-H⋯N inter-actions into a three-dimensional network.

| S-EPMC2983309 | biostudies-literature

Bis[1,3-bis-(benzimidazol-2-yl)-2-oxa-propane]cobalt(II) dipicrate acetonitrile tris-olvate.

Project description:In the title compound, [Co(C(16)H(14)N(4)O)(2)](C(6)H(2)N(3)O(7))(2)·3CH(3)CN, the Co(II) ion is located on a crystallographic twofold rotation axis and is coordinated in a slightly distorted tetra-hedral environment by four N atoms from the two bidentate N-heterocycles. The crystal structure is stabilized by inter-molecular N-H?O and N-H?N hydrogen bonds. One of the acetonitrile solvent mol-ecules also lies on a twofold rotation axis.

| S-EPMC2977374 | biostudies-literature

Crystal structure of bis-[(phenyl-methanamine-κN)(phthalocyaninato-κ(4) N)zinc] phenyl-methan-amine tris-olvate.

Project description:The asymmetric unit of the title compound, 2[Zn(C32H16N8)(C7H9N)]·3C7H9N, comprises two independent complex mol-ecules and three benzyl-amine solvent mol-ecules. Each complex mol-ecule features a penta-coordinated Zn(2+) ion within a square-pyramidal geometry, whereby the N5 donor set is defined by four atoms of the phthalocyaninate dianion (PC) and an N-bound benzyl-amine mol-ecule; it is the relative orientations of the latter that differentiate between the independent complex mol-ecules. The uncoordinated benzyl-amine mol-ecules display different conformations in the structure, with syn-Car-Car-Cm-N (ar = aromatic, m = methyl-ene) torsion angles spanning the range -28.7 (10) to 35.1 (14)°. In the crystal, N-H⋯N and N-H⋯π inter-actions lead to supra-molecular layers in the ab plane. The layers have a zigzag topology, have the coordinating and non-coordinating benzyl-amine mol-ecules directed to the inside, and present the essentially flat PC resides to the outside. This arrangement enables adjacent layers to associate via π-π inter-actions [inter-centroid distance between pyrrolyl and fused-benzene rings = 3.593 (2) Å] so that a three-dimensional architecture is formed.

| S-EPMC4555378 | biostudies-literature

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