Information card for entry 7132268

Structure parameters

• Formula: C21 H12 F3 N3
• Calculated formula: C21 H12 F3 N3
• Title of publication: Regioselective synthesis of indazolo[2,3-a]quinazolines enabled by I2/S-facilitated annulation relay dehydrogenative aromatization of cyclohexanones
• Authors of publication: Gao, Qinghe; Guo, Yimei; Cao, Penghui; Fan, Guangping; Xu, Yongtao
• Journal of publication: Chemical Communications
• Year of publication: 2023
• a: 9.105 ± 0.004 Å
• b: 9.483 ± 0.004 Å
• c: 10.167 ± 0.004 Å
• α: 97.386 ± 0.006°
• β: 107.31 ± 0.006°
• γ: 93.704 ± 0.006°
• Cell volume: 826.2 ± 0.6 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 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: 0.1035
• Residual factor for significantly intense reflections: 0.0612
• Weighted residual factors for significantly intense reflections: 0.1736
• Weighted residual factors for all reflections included in the refinement: 0.2055
• Goodness-of-fit parameter for all reflections included in the refinement: 1.08
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No