Information card for entry 4105871

Structure parameters

• Formula: C15 H18 N3 O2 S
• Calculated formula: C15 H13 N O2 S
• SMILES: S(=O)(=O)(c1c[nH]c2c1cccc2)c1ccc(cc1)C
• Title of publication: Rh2(II)-Catalyzed Nitro-Group Migration Reactions: Selective Synthesis of 3-Nitroindoles from β-Nitro Styryl Azides
• Authors of publication: Benjamin J. Stokes; Sheng Liu; Tom G. Driver
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2011
• Journal volume: 133
• Pages of publication: 4702 - 4705
• a: 7.6089 ± 0.0005 Å
• b: 11.0529 ± 0.0008 Å
• c: 15.906 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1337.7 ± 0.16 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0386
• Residual factor for significantly intense reflections: 0.0358
• Weighted residual factors for significantly intense reflections: 0.0959
• Weighted residual factors for all reflections included in the refinement: 0.0976
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No