Information card for entry 7247726

Structure parameters

• Formula: C17 H15 F N2 O2
• Calculated formula: C17 H15 F N2 O2
• SMILES: FC(=C(c1ccccc1)\c1ncccc1)\C(=O)NC(=O)CC
• 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: 8.8203 ± 0.0005 Å
• b: 9.1068 ± 0.0006 Å
• c: 10.6468 ± 0.0006 Å
• α: 67.05 ± 0.006°
• β: 88.22 ± 0.004°
• γ: 71.172 ± 0.005°
• Cell volume: 740.95 ± 0.09 ų
• Cell temperature: 149.99 ± 0.1 K
• Ambient diffraction temperature: 149.99 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0611
• Residual factor for significantly intense reflections: 0.0581
• Weighted residual factors for significantly intense reflections: 0.1552
• Weighted residual factors for all reflections included in the refinement: 0.1585
• Goodness-of-fit parameter for all reflections included in the refinement: 1.082
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No