Information card for entry 2231682

Structure parameters

• Chemical name: 2-Azidomethyl-3-methyl-1-phenylsulfonyl-1<i>H</i>-indole
• Formula: C16 H14 N4 O2 S
• Calculated formula: C16 H14 N4 O2 S
• SMILES: c12ccccc1c(c(CN=N#N)n2S(=O)(=O)c1ccccc1)C
• Title of publication: 2-Azidomethyl-3-methyl-1-phenylsulfonyl-1<i>H</i>-indole
• Authors of publication: Karthikeyan, S.; Sethusankar, K.; Rajeswaran, Ganesan Gobi; Mohanakrishnan, Arasambattu K.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 9
• Pages of publication: o2245 - o2246
• a: 11.0337 ± 0.0004 Å
• b: 12.1424 ± 0.0004 Å
• c: 23.2234 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3111.37 ± 0.19 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 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: 0.0791
• Residual factor for significantly intense reflections: 0.0473
• Weighted residual factors for significantly intense reflections: 0.1415
• Weighted residual factors for all reflections included in the refinement: 0.1658
• Goodness-of-fit parameter for all reflections included in the refinement: 0.988
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes