Information card for entry 7160172

Structure parameters

• Formula: C17 H17 N O3 S
• Calculated formula: C17 H17 N O3 S
• Title of publication: Rongalite Induced Metal-Free C(sp2)–H Functionalization of Indoles: A direct access to the 3-(sulfonylmethyl) Indoles
• Authors of publication: Thunga, Sanjeeva; Singh, Neetika; Inapanuri, Madhu; Kokatla, Hari Prasad
• Journal of publication: Organic & Biomolecular Chemistry
• Year of publication: 2024
• a: 10.6272 ± 0.0002 Å
• b: 16.6924 ± 0.0002 Å
• c: 9.0871 ± 0.0001 Å
• α: 90°
• β: 109.219 ± 0.002°
• γ: 90°
• Cell volume: 1522.15 ± 0.04 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 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: 0.0371
• Residual factor for significantly intense reflections: 0.0364
• Weighted residual factors for significantly intense reflections: 0.0972
• Weighted residual factors for all reflections included in the refinement: 0.0978
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0312
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No