Information card for entry 2213191

Structure parameters

• Chemical name: 2-Nitro-1-(phenylsulfonyl)-1H-indole
• Formula: C14 H10 N2 O4 S
• Calculated formula: C14 H10 N2 O4 S
• SMILES: S(=O)(=O)(n1c(N(=O)=O)cc2ccccc12)c1ccccc1
• Title of publication: 2-Nitro-1-(phenylsulfonyl)-1<i>H</i>-indole
• Authors of publication: Roy, Sujata; Gribble, Gordon W.; Jasinski, Jerry P.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 5
• Pages of publication: o2628 - o2629
• a: 16.7613 ± 0.0016 Å
• b: 7.4192 ± 0.0005 Å
• c: 20.856 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2593.6 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0726
• Residual factor for significantly intense reflections: 0.0581
• Weighted residual factors for significantly intense reflections: 0.1172
• Weighted residual factors for all reflections included in the refinement: 0.1238
• Goodness-of-fit parameter for all reflections included in the refinement: 1.155
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes