Information card for entry 1567631

Structure parameters

• Formula: C17 H11 F2 N O
• Calculated formula: C17 H11 F2 N O
• SMILES: FC(=C1C2(N(C(=O)c3c2cccc3)c2c1cccc2)C)F
• Title of publication: Palladium-catalyzed intramolecular Heck dearomative <i>gem</i>-difluorovinylation of indoles.
• Authors of publication: Wang, Gang; Li, Wenqi; Liu, Tianxiang; Zhang, Yonghong; Wang, Bin; Xue, Fei; Jin, Weiwei; Ma, Caiyan; Xia, Yu; Liu, Chenjiang
• Journal of publication: Chemical science
• Year of publication: 2022
• Journal volume: 13
• Journal issue: 39
• Pages of publication: 11594 - 11599
• a: 13.16 ± 0.004 Å
• b: 7.282 ± 0.002 Å
• c: 14.2 ± 0.004 Å
• α: 90°
• β: 99.631 ± 0.006°
• γ: 90°
• Cell volume: 1341.6 ± 0.7 ų
• Cell temperature: 296.15 K
• Ambient diffraction temperature: 296.15 K
• Number of distinct elements: 5
• 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: 0.1363
• Residual factor for significantly intense reflections: 0.0488
• Weighted residual factors for significantly intense reflections: 0.0836
• Weighted residual factors for all reflections included in the refinement: 0.1102
• Goodness-of-fit parameter for all reflections included in the refinement: 0.974
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No