Information card for entry 2231782

Structure parameters

• Chemical name: 5-(4-Chlorophenyl)-1-methyl-3-phenyl-3,6,8,9- tetrahydropyrazolo[3,4-<i>b</i>]thiopyrano[4,3-<i>d</i>]pyridine
• Formula: C22 H18 Cl N3 S
• Calculated formula: C22 H18 Cl N3 S
• SMILES: Clc1ccc(c2nc3n(nc(c3c3c2CSCC3)C)c2ccccc2)cc1
• Title of publication: 5-(4-Chlorophenyl)-1-methyl-3-phenyl-3,6,8,9-tetrahydropyrazolo[3,4-<i>b</i>]thiopyrano[4,3-<i>d</i>]pyridine
• Authors of publication: Jia, Runhong; Peng, Juhua
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 9
• Pages of publication: o2421 - o2422
• a: 8.8731 ± 0.0009 Å
• b: 19.9044 ± 0.0018 Å
• c: 10.5292 ± 0.0011 Å
• α: 90°
• β: 96.689 ± 0.001°
• γ: 90°
• Cell volume: 1846.9 ± 0.3 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0886
• Residual factor for significantly intense reflections: 0.0459
• Weighted residual factors for significantly intense reflections: 0.0972
• Weighted residual factors for all reflections included in the refinement: 0.1181
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes