Information card for entry 8107141

Structure parameters

• Formula: C21 H17 N3 O4 S
• Calculated formula: C21 H17 N3 O4 S
• SMILES: S(=O)(=O)(c1c2c(nccc2)c(NC(=O)c2ccccc2)cc1)c1c(noc1C)C
• Title of publication: Crystal structure of N-(5-((3,5-dimethylisoxazol-4-yl)sulfonyl)quinolin-8-yl)benzamide, C21H17N3O4S
• Authors of publication: Yu, Wen-Bo; Xu, Jun; Zhang, Peng-fei
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2016
• Journal volume: 231
• Journal issue: 4
• Pages of publication: 1189 - 1191
• a: 10.0424 ± 0.0005 Å
• b: 10.4142 ± 0.0004 Å
• c: 18.742 ± 0.001 Å
• α: 91.746 ± 0.004°
• β: 90.169 ± 0.004°
• γ: 100.878 ± 0.004°
• Cell volume: 1923.92 ± 0.16 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0744
• Residual factor for significantly intense reflections: 0.0487
• Weighted residual factors for significantly intense reflections: 0.0896
• Weighted residual factors for all reflections included in the refinement: 0.1036
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No