Information card for entry 2213041

Structure parameters

• Chemical name: 3-Nitro-1-(phenylsulfonyl)-1H-indole
• Formula: C14 H10 N2 O4 S
• Calculated formula: C14 H10 N2 O4 S
• SMILES: S(=O)(=O)(n1cc(N(=O)=O)c2ccccc12)c1ccccc1
• Title of publication: 3-Nitro-1-(phenylsulfonyl)-1<i>H</i>-indole
• Authors of publication: Roy, Sujata; Pelkey, Erin T.; Gribble, Gordon W.; Jasinski, Jerry P.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 4
• Pages of publication: o1829 - o1831
• a: 14.8141 ± 0.0002 Å
• b: 4.8664 ± 0.0001 Å
• c: 18.9508 ± 0.0002 Å
• α: 90°
• β: 110.403 ± 0.005°
• γ: 90°
• Cell volume: 1280.48 ± 0.05 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.042
• Residual factor for significantly intense reflections: 0.032
• Weighted residual factors for all reflections: 0.093
• Weighted residual factors for significantly intense reflections: 0.087
• Weighted residual factors for all reflections included in the refinement: 0.087
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes