Browse
Submit Data
Databases
API
Help

Dataset Information

21 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

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

ABSTRACT: 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.

SUBMITTER: Chicha H

PROVIDER: S-EPMC4186064 | biostudies-literature | 2014 Sep

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

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

Chicha Hakima H Rakib El Mostapha el M Chigr Mohamed M Saadi Mohamed M El Ammari Lahcen L

Acta crystallographica. Section E, Structure reports online 20140823 Pt 9

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 rin ...[more]

PMID: 25309215

Similar Datasets

N-(1-Allyl-3-chloro-4-eth-oxy-1H-indazol-5-yl)-4-methyl-benzene-sulfonamide.

Project description:In the title compound, C19H20ClN3O3S, the benzene ring is inclined to the indazole ring system by 51.23?(8)°. In the crystal, mol-ecules are linked by pairs of N-H?O hydrogen bonds, forming inversion dimers which stack in columns parallel to [011]. The atoms in the allyl group are disordered over two sets of sites with an occupancy ratio of 0.624?(8):0.376?(8).

| S-EPMC4051038 | biostudies-literature

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

Project description:In the title compound, C15H14ClN3O3S, the dihedral angle between the planes of the indazole ring system (r.m.s. deviation = 0.007?Å) and the benzene ring is 89.05?(7)°. The meth-oxy C atom deviates from its attached ring by 0.196?(3)?Å. In the crystal, inversion dimers linked by pairs of N-H?O hydrogen bonds generate R 2 (2)(8) loops. The dimers are connected into [010] chains by C-H?O inter-actions.

| S-EPMC4186104 | biostudies-literature

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.

| S-EPMC3885088 | biostudies-other

Crystal structure of N-(1-acetyl-3-chloro-1H-indazol-6-yl)-4-meth-oxy-benzene-sulfonamide.

Project description:In the title compound, C16H14ClN3O4S, the six-membered ring of the indazole group is connected to a sulfonamide group. The indazole system is essentially planar, with the greatest deviation from the mean plane being 0.007?(2)?Å. The dihedral angle between the two six-membered rings is 74.99?(9)°. The crystal structure exhibits inversion dimers in which mol-ecules are linked by pairs of N-H?O and C-H?O hydrogen bonds.

| S-EPMC4719877 | biostudies-literature

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).

| S-EPMC3884404 | biostudies-literature

Crystal structure of N-(1-allyl-3-chloro-4-eth-oxy-1H-indazol-5-yl)-4-meth-oxybenzene-sulfonamide.

Project description:In the title compound, C19H20ClN3O4S, the benzene ring is inclined to the indazole ring system (r.m.s. deviation = 0.014?Å) by 65.07?(8)°. The allyl and eth-oxy groups are almost normal to the indazole ring, as indicated by the respective torsion angles [N-N-C-C = 111.6?(2) and C-C-O-C = -88.1?(2)°]. In the crystal, mol-ecules are connected by N-H?N hydrogen bonds, forming helical chains propagating along [010]. The chains are linked by C-H?O hydrogen bonds, forming a three-dimensional network.

| S-EPMC4186176 | biostudies-literature

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.

| S-EPMC3790445 | biostudies-literature

N-(3-Chloro-1H-indazol-5-yl)-4-meth-oxy-benzene-sulfonamide.

Project description:In the title compound, C14H12ClN3O3S, the fused five- and six-membered rings are folded slightly along the common edge, forming a dihedral angle of 3.2?(1)°. The mean plane through the indazole system makes a dihedral angle of 30.75?(7)° with the distant benzene ring. In the crystal, N-H?O hydrogen bonds link the mol-ecules, forming a two-dimensional network parallel to (001).

| S-EPMC3884302 | biostudies-literature

N-(3-Chloro-4-eth-oxy-1-methyl-1H-indazol-5-yl)-4-meth-oxy-benzene-sulfonamide.

Project description:The indazole ring system of the title compound, C17H18ClN3O4S, is almost planar (r.m.s. deviation = 0.0113?Å) and forms dihedral angles of 32.22?(8) and 57.5?(3)° with the benzene ring and the mean plane through the 4-eth-oxy group, respectively. In the crystal, mol-ecules are connected by pairs of N-H?O hydrogen bonds into inversion dimers, which are further linked by ?-? inter-actions between the diazole rings [inter-centroid distance = 3.4946?(11)?Å], forming chains parallel to [101].

| S-EPMC4051022 | biostudies-literature

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

Project description:The indazole ring system [maximum deviation = 0.013?(2)?Å] of the title compound, C15H15N3O3S, makes a dihedral angle of 50.11?(7)° with the benzene ring. In the crystal, cohesion is provided by C-H?O and N-H?N hydrogen bonds, which link the molecules into chains propagating along the b-axis direction.

| S-EPMC3884501 | biostudies-literature

OmicsDI is part of the ELIXIR infrastructure

OmicsDI is an Elixir interoperability service. Learn more ›

Tweets

OmicsDI Databases

PRIDE
PeptideAtlas
MassIVE
JPOST Repository
Physiome Model Repository

EGA
EVA
ENA
LINCS
PAXDB
Cell Collective

MetaboLights
Metabolomics Workbench
MetabolomeExpress
GNPS
BioModels
FAIRDOMHub

ArrayExpress
dbGaP
ExpressionAtlas
GEO
NODE

Information

Databases
Help
API
Contact us
Code on GitHub
Terms of use
Submit Data