Information card for entry 1566802

Structure parameters

• Common name: HM
• Chemical name: HM-643S
• Formula: C16 H12 N2 S
• Calculated formula: C16 H12 N2 S
• Title of publication: Directing group switch in copper-catalyzed electrophilic C–H amination/migratory annulation cascade: divergent access to benzimidazolone/benzimidazole
• Authors of publication: Begam, Hasina Mamataj; Nandi, Shantanu; Jana, Ranjan
• Journal of publication: Chemical Science
• Year of publication: 2022
• a: 6.1282 ± 0.0002 Å
• b: 14.1422 ± 0.0004 Å
• c: 14.4603 ± 0.0004 Å
• α: 90°
• β: 95.255 ± 0.001°
• γ: 90°
• Cell volume: 1247.95 ± 0.06 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 4
• 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: 0.0373
• Residual factor for significantly intense reflections: 0.0361
• Weighted residual factors for significantly intense reflections: 0.0921
• Weighted residual factors for all reflections included in the refinement: 0.0929
• Goodness-of-fit parameter for all reflections included in the refinement: 1.078
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No