Information card for entry 7160174

Structure parameters

• Formula: C21 H17 N O2
• Calculated formula: C21 H17 N O2
• Title of publication: MeOTf- catalyzed Friedel-Crafts alkylation of benzoxazolones, benzothiazolones, indolinones and benzimidazolones with activated secondary alcohols
• Authors of publication: Duari, Surajit; Biswas, Subrata; Roy, Arnab; Maity, Srabani; Elsharif, Asma; Biswas, Srijit
• Journal of publication: Organic & Biomolecular Chemistry
• Year of publication: 2024
• a: 6.0708 ± 0.0012 Å
• b: 12.58 ± 0.002 Å
• c: 21.139 ± 0.004 Å
• α: 90°
• β: 91.779 ± 0.007°
• γ: 90°
• Cell volume: 1613.6 ± 0.5 ų
• Cell temperature: 229.24 K
• Ambient diffraction temperature: 229.24 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: 0.0773
• Residual factor for significantly intense reflections: 0.0626
• Weighted residual factors for significantly intense reflections: 0.1658
• Weighted residual factors for all reflections included in the refinement: 0.1824
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No