Information card for entry 1565565

Structure parameters

• Formula: C22 H17 F3 N2 O
• Calculated formula: C22 H17 F3 N2 O
• SMILES: FC(F)(F)[C@@]1(c2n(c3c(cc(OC)cc3)c2C)C=C1)c1c2c([nH]c1)cccc2
• Title of publication: Organocatalytic enantioselective S_N1-type dehydrative nucleophilic substitution: access to bis(indolyl)methanes bearing quaternary carbon stereocenters.
• Authors of publication: Zhu, Wen-Run; Su, Qiong; Deng, Xiao-Yi; Liu, Jia-Sheng; Zhong, Tao; Meng, Shan-Shui; Yi, Ji-Tao; Weng, Jiang; Lu, Gui
• Journal of publication: Chemical science
• Year of publication: 2021
• Journal volume: 13
• Journal issue: 1
• Pages of publication: 170 - 177
• a: 9.4035 ± 0.0001 Å
• b: 10.6249 ± 0.0001 Å
• c: 9.5173 ± 0.0001 Å
• α: 90°
• β: 95.379 ± 0.001°
• γ: 90°
• Cell volume: 946.698 ± 0.017 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0307
• Residual factor for significantly intense reflections: 0.0302
• Weighted residual factors for significantly intense reflections: 0.0767
• Weighted residual factors for all reflections included in the refinement: 0.0771
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No