Information card for entry 2227244

Structure parameters

• Chemical name: 4-Methyl-9-[(4-methylphenyl)sulfonyl]thiopyrano[3,4-<i>b</i>]indole- 3(9<i>H</i>)-thione
• Formula: C19 H15 N O2 S3
• Calculated formula: C19 H15 N O2 S3
• SMILES: N1(c2ccccc2C2=C(C(=S)SC=C12)C)S(=O)(=O)c1ccc(cc1)C
• Title of publication: 4-Methyl-9-[(4-methylphenyl)sulfonyl]thiopyrano[3,4-<i>b</i>]indole-3(9<i>H</i>)-thione
• Authors of publication: Dassonneville, Benjamin; Schollmeyer, Dieter; Witulski, Bernhard; Detert, Heiner
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 10
• Pages of publication: o2665
• a: 13.253 ± 0.0004 Å
• b: 8.2423 ± 0.0003 Å
• c: 15.45 ± 0.0016 Å
• α: 90°
• β: 96.124 ± 0.003°
• γ: 90°
• Cell volume: 1678.05 ± 0.19 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0453
• Residual factor for significantly intense reflections: 0.037
• Weighted residual factors for significantly intense reflections: 0.0962
• Weighted residual factors for all reflections included in the refinement: 0.1015
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes