Information card for entry 1566803

Structure parameters

• Common name: 3-cyclohexyl-1-(5-methylpyrazin-2-yl)-1,3-dihydro-2H-naphtho[1,2-d]imidazol-2-one
• Formula: C2.44 H2.44 N0.44 O0.11
• Calculated formula: C2.44444 H2.44444 N0.444444 O0.111111
• 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: 7.9957 ± 0.0002 Å
• b: 10.4307 ± 0.0002 Å
• c: 12.5078 ± 0.0003 Å
• α: 67.727 ± 0.001°
• β: 89.073 ± 0.001°
• γ: 71.4 ± 0.001°
• Cell volume: 908.36 ± 0.04 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0438
• Residual factor for significantly intense reflections: 0.0424
• Weighted residual factors for significantly intense reflections: 0.0985
• Weighted residual factors for all reflections included in the refinement: 0.0994
• Goodness-of-fit parameter for all reflections included in the refinement: 1.088
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No