Information card for entry 2212822

Structure parameters

• Chemical name: 2-Formyl-1-phenylsulfonyl-1H-indole-3-carbonitrile
• Formula: C16 H10 N2 O3 S
• Calculated formula: C16 H10 N2 O3 S
• SMILES: c1(c(c2c(cccc2)n1S(=O)(=O)c1ccccc1)C#N)C=O
• Title of publication: 2-Formyl-1-phenylsulfonyl-1<i>H</i>-indole-3-carbonitrile
• Authors of publication: K. Palani; M. N. Ponnuswamy; P. Jaisankar; P. C. Srinivasan; M. Nethaji
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 4
• Pages of publication: o1906 - o1907
• a: 9.554 ± 0.002 Å
• b: 12.193 ± 0.003 Å
• c: 13.637 ± 0.003 Å
• α: 103.199 ± 0.004°
• β: 95.814 ± 0.004°
• γ: 111.969 ± 0.004°
• Cell volume: 1403.3 ± 0.6 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: 0.1099
• Residual factor for significantly intense reflections: 0.0867
• Weighted residual factors for significantly intense reflections: 0.1754
• Weighted residual factors for all reflections included in the refinement: 0.1858
• Goodness-of-fit parameter for all reflections included in the refinement: 1.27
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes