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1-Allyl-3-chloro-5-nitro-1H-indazole.

ABSTRACT: In the title compound, C10H8ClN3O2, the indazole ring system makes a dihedral angle of 7.9?(3)° with the plane through the nitro group. The allyl group is rotated out of the plane of the indazole ring system [N-N-C-C torsion angle = 104.28?(19)°]. In the crystal, mol-ecules are linked by C-H?O hydrogen bonds, forming zigzag chains propagating along the b-axis direction.

SUBMITTER: Chicha H

PROVIDER: S-EPMC3884460 | BioStudies | 2013-01-01T00:00:00Z

REPOSITORIES: biostudies

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1-Allyl-6-nitro-1H-indazole.

Project description:The fused five- and six-membered rings in the title mol-ecule, C10H9N3O2, are essentially coplanar, the largest deviation from the mean plane being 0.012?(1)?Å for the C atom linked to the nitro group. The fused-ring system makes a dihedral angle of 11.34?(6)° with the nitro group, leading to a syn-periplanar conformation. The plane through the atoms forming the allyl group is nearly perpendicular to the indazole fused-ring system, as indicated by the dihedral angle of 73.3?(5)°. In the crystal, each mol-ecule is linked to its symmetry equivalent about the center of inversion by pairs of non-classical C-H?O hydrogen bonds, forming an extended tape motif parallel to the (-12-1) plane.

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2-Allyl-7-nitro-2H-indazole.

Project description:The asymmetric unit of the title compound, C10H9N3O2, contains two independent mol-ecules linked by a C-H?N hydrogen bond. Each mol-ecule has a similar conformation, being built up from fused five- and six-membered rings, each linked to an ally and nitro group, respectively. The indazole ring system makes dihedral angles of 2.7?(2) and 2.2?(2)°, respectively, with the plane through the nitro group. The allyl group is nearly perpendicular to the indazole system, as indicated by the N-N-C-C torsion angles of -75.3?(2) and -82.2?(2)°, this being the most important difference between the conformations of the two mol-ecules. In the crystal, mol-ecules are linked by C-H?O and ?-? [inter-centroid distance = 3.6225?(8)?Å] inter-actions to form a three-dimensional network.

2013-01-01 | S-EPMC3884280 | BioStudies

1-Allyl-5-nitro-1H-benzimidazol-2(3H)-one.

Project description:The benzimidazolone residue in the title mol-ecule, C10H9N3O3, is almost planar, with the largest deviation from the mean plane being 0.016?(2)?Å for the C atom linked to the nitro group. This plane is nearly perpendicular to the 1-allyl chain as indicated by the C-N-C-C torsion angle of 90.9?(3)°. The fused-ring system makes a dihedral angle of 5.6?(3)° with the nitro group, leading to a synperiplanar conformation. In the crystal, zigzag supra-molecular chains are formed along the a axis by N-H?O hydrogen bonds.

1000-01-01 | S-EPMC3588436 | BioStudies

Crystal structure of N-(1-allyl-3-chloro-1H-indazol-5-yl)-4-methyl-benzene-sulfonamide.

Project description:The 3-chloro-1H-indazole system in the title mol-ecule, C17H16ClN3O2S, is almost planar, with the largest deviation from the mean plane being 0.029?(2)?Å for one of the N atoms. This system is nearly perpendicular to the allyl chain, as indicated by the C-C-N-N torsion angle of -90.1?(6)° between them. The allyl group is split into two fragments, the major component has a site occupancy of 0.579?(7). The indazole system makes a dihedral angle of 47.53?(10)° with the plane through the benzene ring. In the crystal, mol-ecules are connected by N-H?O and C-H?O hydrogen bonds, forming a three-dimensional network.

1000-01-01 | S-EPMC4186064 | BioStudies

N-(1-Allyl-1H-indazol-5-yl)-4-methyl-benzene-sulfonamide.

Project description:The asymmetric unit of the title compound, C17H17N3O2S, contains two independent mol-ecules linked by an N-H?O hydrogen bond. The mol-ecules show different conformations. In the first mol-ecule, the fused five- and six-membered ring system is almost perpendicular to the plane through the atoms forming the allyl group, as indicated by the dihedral angle of 85.1?(4)°. The dihedral angle with the methyl-benzene-sulfonamide group is 78.8?(1)°. On the other hand, in the second mol-ecule, the dihedral angles between the indazole plane and the allyl and methyl-benzene-sulfonamide groups are 80.3?(3) and 41.5?(1)°, respectively. In the crystal, mol-ecules are further linked by N-H?N and C-H?O hydrogen bonds, forming a three-dimensional network.

1000-01-01 | S-EPMC3885088 | BioStudies

1-Allyl-3-chloro-6-nitro-1H-indazole.

Project description:The indazole system in each of the two independent mol-ecules of the title compound, C(10)H(8)ClN(3)O(2), is planar (r.m.s. deviations = 0.005 and 0.005?Å). The nitro group is coplanar with the fused-ring system [dihedral angles = 1.3?(3) and 4.8?(3)?Å].

| S-EPMC2970361 | BioStudies

N-(2-Allyl-4-chloro-2H-indazol-5-yl)-4-meth-oxy-benzene-sulfonamide hemi-hydrate.

Project description:The fused five- and six-membered rings in the title compound, C17H16ClN3O3S·0.5H2O, are practically coplanar, with the maximum deviation from the mean plane being 0.057?(3)?Å for the C atom bound to the exocyclic N atom. The indazole system makes a dihedral angle of 66.18?(12)° with the plane through the benzene ring, and it is nearly perpendicular to the allyl group, as indicated by the N-N-C-C torsion angle of 79.2?(3)°. In the crystal, the water mol-ecule, lying on a twofold axis, forms O-H?N and accepts N-H?O hydrogen bonds. Additional C-H?O hydrogen bonds contribute to the formation of a chain along the b-axis direction.

1000-01-01 | S-EPMC3793831 | BioStudies

N-(1-Allyl-1H-indazol-5-yl)-4-meth-oxy-benzene-sulfonamide hemihydrate.

Project description:In the title compound, C17H17N3O3 (.)0.5H2O, the indazole system makes a dihedral angle of 46.19?(8)° with the plane through the benzene ring and is nearly perpendicular to the allyl group, as indicated by the dihedral angle of 81.2?(3)°. In the crystal, the water mol-ecule, disordered over two sites related by an inversion center, forms O-H?N bridges between indazole N atoms of two sulfonamide mol-ecules. It is also connected via N-H?O inter-action to the third sulfonamide mol-ecule; however, due to the water mol-ecule disorder, only every second mol-ecule of sulfonamide participates in this inter-action. This missing inter-action results in a slight disorder of the sulfonamide S,O and N atoms which are split over two sites with half occupancy. With the help of C-H?O hydrogen bonds, the mol-ecules are further connected into a three-dimensional network.

1000-01-01 | S-EPMC3790445 | BioStudies

2-(4-Methyl-phen-yl)-2H-indazole.

Project description:The title compound, C(14)H(12)N(2), was synthesized by the reaction of 4-methyl-N-(2-nitro-benz-yl)aniline with tin(II) chloride dihydrate in ethanol at 313?K. The indazole ring system is almost planar with a dihedral angle of 1.58?(10)° between the rings, whereas the plane of the attached p-tolyl substituent shows a dihedral angle of 46.26?(5)° with respect to the indazole core.

2010-01-01 | S-EPMC3009268 | BioStudies

1-(4-Methyl-phenyl-sulfon-yl)-5,6-di-nitro-1H-indazole.

Project description:In the title compound, C14H10N4O6S, the indazole ring system is almost perpendicular to the tosyl ring, as indicated by the dihedral angle of 89.40?(9)° between their planes. The dihedral angles between the indazole system and the nitro groups are 57.0?(3) and 31.9?(3)°. In the crystal, mol-ecules are linked by C-H?O inter-actions, forming chains running along [100].

1000-01-01 | S-EPMC3914120 | BioStudies

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