Information card for entry 7247725

Structure parameters

• Formula: C21 H17 Br F2 N2 O
• Calculated formula: C21 H17 Br F2 N2 O
• Title of publication: Practical conversion of gem-difluorocyclopropenes for the chemodivergent assembly of fluorinated heterocyclic frameworks
• Authors of publication: Pan, Dongping; Liu, Fu-Xiaomin; Zeng, Zhongyi; Ye, Junwei; Cai, Ying; Wang, Shengdong; Zhou, Zhi; Yi, Wei
• Journal of publication: Green Chemistry
• Year of publication: 2023
• Journal volume: 25
• Journal issue: 24
• Pages of publication: 10630 - 10637
• a: 9.5594 ± 0.0007 Å
• b: 19.9216 ± 0.0015 Å
• c: 10.3113 ± 0.0008 Å
• α: 90°
• β: 110.294 ± 0.009°
• γ: 90°
• Cell volume: 1841.8 ± 0.3 ų
• Cell temperature: 220.03 ± 0.1 K
• Ambient diffraction temperature: 220.03 ± 0.1 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0546
• Residual factor for significantly intense reflections: 0.0372
• Weighted residual factors for significantly intense reflections: 0.0795
• Weighted residual factors for all reflections included in the refinement: 0.0874
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No