Information card for entry 2208503

Structure parameters

• Common name: Indole
• Chemical name: 3-Phenylsulfanyl-1-phenylsulfonyl-1H-indole-2-carbaldehyde
• Formula: C21 H15 N O3 S2
• Calculated formula: C21 H15 N O3 S2
• SMILES: S(=O)(=O)(n1c(c(Sc2ccccc2)c2ccccc12)C=O)c1ccccc1
• Title of publication: 3-Phenylsulfanyl-1-phenylsulfonyl-1<i>H</i>-indole-2-carbaldehyde
• Authors of publication: P. Sakthivel.; K. SethuSankar; P. Jaishankar; P. S. Joseph
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 4
• Pages of publication: o1199 - o1201
• a: 10.003 ± 0.004 Å
• b: 16.001 ± 0.006 Å
• c: 11.75 ± 0.005 Å
• α: 90°
• β: 97.8 ± 0.03°
• γ: 90°
• Cell volume: 1863.3 ± 1.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0786
• Residual factor for significantly intense reflections: 0.0373
• Weighted residual factors for significantly intense reflections: 0.0976
• Weighted residual factors for all reflections included in the refinement: 0.1134
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No