Information card for entry 7160173

Structure parameters

• Formula: C12.5 H12.5 N0.5 O S0.5
• Calculated formula: C12.5 H12.5 N0.5 O S0.5
• Title of publication: Rongalite induced metal-free C(sp²)-H functionalization of indoles: direct access to 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
• Journal volume: 22
• Journal issue: 44
• Pages of publication: 8787 - 8792
• a: 8.4532 ± 0.0002 Å
• b: 10.3709 ± 0.0002 Å
• c: 12.4478 ± 0.0003 Å
• α: 96.935 ± 0.002°
• β: 104.121 ± 0.002°
• γ: 102.127 ± 0.002°
• Cell volume: 1017.51 ± 0.04 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0411
• Residual factor for significantly intense reflections: 0.039
• Weighted residual factors for significantly intense reflections: 0.105
• Weighted residual factors for all reflections included in the refinement: 0.1065
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0231
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No