Information card for entry 2212786

Structure parameters

• Common name: Indole
• Chemical name: 2-Methyl-1-phenylsulfonyl-1H-indole-3-carbonitrile
• Formula: C16 H12 N2 O2 S
• Calculated formula: C16 H12 N2 O2 S
• SMILES: S(=O)(=O)(n1c2ccccc2c(c1C)C#N)c1ccccc1
• Title of publication: 2-Methyl-1-phenylsulfonyl-1<i>H</i>-indole-3-carbonitrile
• Authors of publication: P. Sakthivel; K. Sethusankar; P. Jai shankar; P. S. Joseph
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 4
• Pages of publication: o1947 - o1948
• a: 9.7344 ± 0.0001 Å
• b: 12.3295 ± 0.0001 Å
• c: 13.3352 ± 0.0002 Å
• α: 102.629 ± 0.002°
• β: 97.849 ± 0.001°
• γ: 112.325 ± 0.002°
• Cell volume: 1401.3 ± 0.04 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 significantly intense reflections: 0.0567
• Weighted residual factors for all reflections included in the refinement: 0.1837
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes