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

ABSTRACT: 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.

SUBMITTER: Chicha H

PROVIDER: S-EPMC3885088 | BioStudies | 2013-01-01T00:00:00Z

REPOSITORIES: biostudies

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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

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-(1H-Indazol-5-yl)-4-meth-oxy-benzene-sulfonamide.

Project description:In the title compound, C14H13N3O3S, the fused ring system is almost planar, the largest deviation from the mean plane being 0.023?(2)?Å, and makes a dihedral angle of 47.92?(10)° with the benzene ring of the benzene-sulfonamide moiety. In the crystal, mol-ecules are connected through N-H?O hydrogen bonds and weak C-H?O contacts, forming a two-dimensional network which is parallel to (010).

2013-01-01 | S-EPMC3884352 | BioStudies

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

Project description:In the title compound, C15H15N3O2S, the fused ring system is close to planar, the largest deviation from the mean plane being 0.030?(2)?Å, and makes a dihedral angle of 48.84?(9)° with the benzene ring belonging to the methyl-benzene-sulfonamide moiety. In the crystal, mol-ecules are -connected through N-H?N hydrogen bonds and weak C-H?O contacts, forming a two-dimensional network parallel to (001).

1000-01-01 | S-EPMC3884404 | BioStudies

4-(3-Phenyl-3,3a,4,5-tetra-hydro-2H-benzo[g]indazol-2-yl)benzene-sulfonamide ethanol monosolvate.

Project description:In the title compound ethanol monosolvate, C(23)H(21)N(3)O(2)S·C(2)H(5)OH, the dihydro-pyrazole ring is twisted about the Csp(3)-Csp(3) bond. Nevertheless, the ring approximates a plane (r.m.s. deviation for the fitted atoms = 0.132?Å) and forms dihedral angles of 5.80?(13) and 12.29?(12)°, respectively, with the fused- and sulfonamide-benzene rings. As the dihydro-pyrazole C-bound phenyl group is roughly perpendicular to the dihydro-pyrazole ring [dihedral angle = 74.04?(15)°; the amino group is orientated to the same side of the mol-ecule], to a first approximation, the mol-ecule has a stunted T-shape. The cyclo-hexene ring adopts a half-chair conformation with the methyl-ene C atom connected to the dihydro-pyrazole ring lying 0.665?(4)?Å out of the plane of the five remaining atoms (r.m.s. deviation = 0.050?Å). The components of the asymmetric unit are connected by an O-H?O hydrogen bond. Further links between mol-ecules leading to a three-dimensional architecture are of the type N-H?O.

1000-01-01 | S-EPMC3394043 | BioStudies

4-Chloro-N-(3-methyl-benzo-yl)benzene-sulfonamide monohydrate.

Project description:In the title compound, C(14)H(12)ClNO(3)S·H(2)O, the dihedral angle between the sulfonyl and benzoyl benzene rings is 84.4?(2)°. In the crystal, every water mol-ecule forms four hydrogen bonds with three different mol-ecules of 4-chloro-N-(3-methyl-benzo-yl)benzene-sulfonamide. One of the water H atoms forms a bifurcated hydrogen bond with both the sulfonyl and the carbonyl O atoms of the same mol-ecule. Mol-ecules are linked into layers in the ab plane through N-H?O and O-H?O hydrogen bonds.

1000-01-01 | S-EPMC3254406 | BioStudies

9-Allyl-9H-carbazole-3,6-dicarbaldehyde.

Project description:In the title mol-ecule, C(17)H(13)NO(2), the allyl group is almost perpendicular to the carbazole mean plane, with a dihedral angle of 89.0?(2)°. In the crystal, nonclassical C-H?O hydrogen bonds link the mol-ecules into corrugated sheets parallel to the bc plane. Weak inter-molecular ?-? inter-actions are observed between the benzene rings [centroid-centroid distance = 3.874?(4)?Å] from neighbouring sheets.

1000-01-01 | S-EPMC3414967 | BioStudies

N-(3-Chloro-1-methyl-1H-indazol-5-yl)-4-methylbenzene-sulfonamide.

Project description:The asymmetric unit of the title compound, C15H14ClN3O2S, contains two independent mol-ecules showing different conformations: in one mol-ecule, the indazole ring system makes a dihedral angle of 51.5?(1)° with the benzene ring whereas in the other, the indazole unit is almost perpendicular to the benzene ring [dihedral angle 77.7?(1)°]. In the crystal, the mol-ecules are linked by N-H?N and N-H?O hydrogen bonds, forming a set of four mol-ecules linked in pairs about an inversion centre.

2014-01-01 | S-EPMC3998334 | 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

Ethyl N-[4-(3-methyl-4,5-dihydro-benzo[g]indazol-1-yl)phenyl-sulfon-yl]thio-carbam-ate ethanol monosolvate.

Project description:The title compound, C(21)H(20)N(3)O(3)S(2)·CH(3)CH(2)OH, comprises two independent organic mol-ecules and two ethanol solvent mol-ecules. The mol-ecules are related by pseudo-mirror symmetry. In both mol-ecules, the N-bound benzene ring is twisted out of the plane of the pyrazole ring [the dihedral angles are 51.4?(3) and 44.1?(3)°, respectively]. Similarly, the benzene ring of the 1,2-dihydro-naphthalene residue is inclined with respect to the five-membered ring [dihedral angles 18.3?(3) and 22.2?(3)°]. Overall, each mol-ecule has a flattened U shape. Dimeric aggregates mediated by O-H?N(pyrazole) and amide-N-H?O hydrogen bonds feature in the crystal packing, whereby the ethanol mol-ecules link the independent organic mol-ecules, leading to four-mol-ecule aggregates.

1000-01-01 | S-EPMC3200955 | BioStudies

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