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2-tert-Butyl-1-(4-nitro-amino-1,2,5-oxadiazol-3-yl)diazene 1-oxide.

ABSTRACT: In the title compound, C(6)H(10)N(6)O(4), the nitro-amine -NHNO(2) substituent and the C-N=N(→ O) unit of the other substituent of the oxadiazole ring are nearly coplanar with the five-membered ring [dihedral angles = 5.7 (1) and 3.0 (1)°]. The amino group of the -NHNO(2) substituent is a hydrogen-bond donor to the two-coordinate N atom of the C-N=N(→ O) unit.

SUBMITTER: Li XZ

PROVIDER: S-EPMC3393977 | biostudies-literature |

REPOSITORIES: biostudies-literature

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4-[4-(4-Amino-1,2,5-oxadiazol-3-yl)-1,2,5-oxadiazol-3-yl]-1,2,5-oxadiazol-3-amine.

Project description:The complete molecule of the compound, C(6)H(4)N(8)O(3), is generated by a crystallographic twofold rotation axis that runs through the central ring. The flanking ring is twisted by 20.2?(1)° with respect to the central ring. One of the amino H atoms forms an intra-molecular N-H?N hydrogen bond; adjacent mol-ecules are linked by N-H?N hydrogen bonds forming a chain running along [10-2].

| S-EPMC3344668 | biostudies-literature

4-tert-Butyl-amino-3-nitro-benzoic acid.

Project description:In the title compound, C(11)H(14)N(2)O(4), all non-H atoms lie in a mirror plane except for one of the methyl groups which deviates from the mirror plane by 0.919?(3)?Å and is twisted by a torsion angle of 62.9?(2)°. An intra-molecular N-H?O hydrogen bond generates an S(6) ring motif. In the crystal packing, the mol-ecules are linked together by O-H?O hydrogen bonds, forming dimers with graph-set motif R(2) (2)(8) which propagate along the a-axis direction. C-H?O contacts link adjacent dimers with a graph-set motif C(2) (2)(7), forming chains along b, and further consolidate the structure into a three-dimensional network. The crystal packing is further strengthened by short inter-molecular O?O=C [2.655?(4)?Å] contacts.

| S-EPMC2969589 | biostudies-literature

Ethyl 4-(tert-butyl-amino)-3-nitro-benzoate.

Project description:In the title compound, C(13)H(18)N(2)O(4), intra-molecular N-H⋯O, N-H⋯N and C-H⋯O (× 3) hydrogen bonds generate S(6) and S(5) ring motifs. There are two crystallographically independent mol-ecules (A and B) in the asymmetric unit. The nitro group is coplanar with the benzene ring, with O-N-C-C torsion angles of -0.33 (13) and 0.93 (14)° in mol-ecules A and B, respectively. In the crystal structure, neighbouring mol-ecules are linked together by inter-molecular C-H⋯O hydrogen bonds. In addition, the crystal structure is stabilized by π-π inter-actions with centroid-centroid distances ranging from 3.7853 (6) to 3.8625 (6) Å.

| S-EPMC2962174 | biostudies-literature

2-(4-tert-Butyl-phen-yl)-5-{3,4-dibutoxy-5-[5-(4-tert-butyl-phen-yl)-1,3,4-oxadiazol-2-yl]-2-thienyl}-1,3,4-oxadiazole.

Project description:In the title compound, C(36)H(44)N(4)O(4)S, the dihedral angles between the central thio-phene ring and the pendent oxadiazole rings are 12.7 (2) and 13.7 (2)°, and the dihedral angles between the oxadiazole rings and their adjacent benzene rings are 6.1 (2) and 17.5 (2)°. An intra-molecular C-H⋯O inter-action may help to establish the conformation.

| S-EPMC2959615 | biostudies-literature

Bis[4-(dimethyl-amino)phen-yl]diazene oxide.

Project description:The asymmetric unit of the title compound, C(16)H(20)N(4)O, contains six independent approximately planar mol-ecules and is best described as a commensurate modulation of a P2(1)/c parent. Two sets of disordered mol-ecules share almost the same locations (related by an in-plane translation), ensuring that the c-glide plane condition is not attained. C-H⋯O inter-actions provide structural cohesion. The site occupancy factors of the disordered molecules are ca 0.72/0.28 and 0.67/0.33.

| S-EPMC2961315 | biostudies-literature

3,4-Bis(4-nitro-phen-yl)-1,2,5-oxadiazole 2-oxide.

Project description:The title compound, C(14)H(8)N(4)O(6), a new 1,2,5-oxadiazole N-oxide derivative, was formed by dimerization of 4-nitro-benz-al-de-hyde oxime. The compound crystallizes with two independent mol-ecules per asymmetric unit. The N-oxide O atom is disordered over two sites in each mol-ecule; site occupancy factors are 0.57/0.43 and 0.5/0.5. The mean planes through the two benzene rings are inclined to the planar 1,2,3-oxadiazole ring by 25.03 (11) and 41.64 (11)° in one mol-ecule, and 22.58 (11) and 42.66 (11)° in the other mol-ecule, the smaller angle being for the ring on the oxide side of the oxadiazole ring in each case. In the crystal structure, the individual mol-ecules form centrosymmetric dimers linked via C-H⋯O hydrogen bonds. The dimers of one mol-ecule are then linked to those of the other mol-ecule via C-H⋯O hydrogen bonds, forming a three-dimensional network.

| S-EPMC2960216 | biostudies-literature

Tris(4-tert-butyl-phen-yl)phosphine oxide.

Project description:In the title compound, C(30)H(39)OP, the P=O bond length is 1.4866?(12)?Å and the P-C bond lengths range from 1.804?(2) to 1.808?(13)?Å. The molecle is located on a crystallographic mirror plane. The methyl groups of one tert-butyl group are disordered over two sites in a 0.776?(4):0.224?(4) ratio.

| S-EPMC2980249 | biostudies-literature

N-[3-(tert-Butyl-dimethyl-siloxymeth-yl)-5-nitro-phen-yl]acetamide.

Project description:The title compound, C(15)H(24)N(2)O(4)Si, was prepared by the reaction of (3-acetamido-5-nitro-benz-yl)methanol with tert-butyl-dimethyl-silyl chloride and is a key inter-mediate in the synthesis of novel nonsymmetrical DNA minor groove-binding agents. There are two independent mol-ecules in the structure, which differ primarily in the rotation about the C-O bond next to the Si atom. Two strong N-H?O hydrogen bonds align the mol-ecules into a wide ribbon extending approximately parallel to the b axis.

| S-EPMC2959232 | biostudies-literature

Crystal structures and Hirshfeld surface analyses of (E)-1-[1-(4-tert-butyl-phen-yl)-2,2-di-chloro-ethen-yl]-2-phenyl-diazene, (E)-1-[1-(4-tert-butyl-phen-yl)-2,2-di-chloro-ethen-yl]-2-(4-methyl-phen-yl)diazene, (E)-1-[1-(4-tert-butyl-phen-yl)-2,2-di-chloro-ethen-yl]-2-(4-meth-oxy-phen-yl)diazene and (E)-1-[1-(4-tert-butyl-phen-yl)-2,2-di-chloro-ethen-yl]-2-(3-methyl-phen-yl)diazene.

Project description:The crystal structures and Hirshfeld surface analyses of four similar azo compounds are reported. (E)-1-[1-(4-tert-Butyl-phen-yl)-2,2-di-chloro-ethen-yl]-2-phenyl-diazene, C18H18Cl2N2, (I), and (E)-1-[1-(4-tert-butyl-phen-yl)-2,2-di-chloro-ethen-yl]-2-(4-methyl-phen-yl)diazene, C19H20Cl2N2, (II), crystallize in the monoclinic space group C2/c with Z = 8, and (E)-1-[1-(4-tert-butyl-phen-yl)-2,2-di-chloro-ethen-yl]-2-(4-meth-oxy-phen-yl)diazene, C19H20Cl2N2O, (III), in the monoclinic space group P21/c with Z = 4. (E)-1-[1-(4-tert-Butyl-phen-yl)-2,2-di-chloro-ethen-yl]-2-(3-methyl-phen-yl)diazene, C19H20Cl2N2, (IV), crystallizes in the triclinic space group P with Z = 4 and comprises two mol-ecules (A and B) in the asymmetric unit. In the crystal structures of (I) and (II), mol-ecules are linked by C-H⋯π and C-Cl⋯π inter-actions, forming layers parallel to (02), while mol-ecules of (III) are linked by C-H⋯O contacts, C-H⋯π and C-Cl⋯π inter-actions forming layers parallel to (02). The stability of the mol-ecular packing is ensured by van der Waals forces between these layers. In the crystal structure of (IV), mol-ecules are linked by C-H⋯π and C-Cl⋯π inter-actions, forming a tri-periodic network.

| S-EPMC10439426 | biostudies-literature

2-tert-Butyl-6-[(4-chloro-2-nitro-phen-yl)diazen-yl]-4-methylphenol.

Project description:In the title compound, C(17)H(18)ClN(3)O(3), the dihedral angle between the planes of the two benzene rings is 1.03?(7)°. The overall conformation of the mol-ecule is influenced, in part, by electron delocalization and by an intra-molecular bifurcated O-H?(O,N) hydrogen bonds. The O atoms of the nitro group, one of which serves as an H bond acceptor, are disordered over two sets of sites with refined occupancies of 0.56?(3) and 0.44?(3).

| S-EPMC2969205 | biostudies-literature

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