Information card for entry 2217704

Structure parameters

• Chemical name: (2-Methyl-1-phenylsulfonyl-1H-indol-3-yl)methanol
• Formula: C16 H15 N O3 S
• Calculated formula: C16 H15 N O3 S
• SMILES: S(=O)(=O)(n1c(c(c2ccccc12)CO)C)c1ccccc1
• Title of publication: (2-Methyl-1-phenylsulfonyl-1<i>H</i>-indol-3-yl)methanol
• Authors of publication: G. Chakkaravarthi; V. Dhayalan; A. K. Mohanakrishnan; V. Manivannan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 2
• Pages of publication: o542 - o542
• a: 8.378 ± 0.0004 Å
• b: 9.6969 ± 0.0005 Å
• c: 9.963 ± 0.0004 Å
• α: 78.718 ± 0.002°
• β: 65.347 ± 0.003°
• γ: 78.884 ± 0.002°
• Cell volume: 715.77 ± 0.06 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 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: 0.076
• Residual factor for significantly intense reflections: 0.058
• Weighted residual factors for significantly intense reflections: 0.184
• Weighted residual factors for all reflections included in the refinement: 0.241
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes