Information card for entry 1565566

Structure parameters

• Formula: C27 H18 Br F3 N2
• Calculated formula: C27 H18 Br F3 N2
• SMILES: BrC1=C(c2n(c3c(c2C)cccc3)[C@]1(c1c2c([nH]c1)cccc2)C(F)(F)F)c1ccccc1
• 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: 10.1505 ± 0.0002 Å
• b: 19.0261 ± 0.0009 Å
• c: 11.5778 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2235.96 ± 0.14 ų
• Cell temperature: 300.28 ± 0.15 K
• Ambient diffraction temperature: 300.28 ± 0.15 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0832
• Residual factor for significantly intense reflections: 0.0748
• Weighted residual factors for significantly intense reflections: 0.2167
• Weighted residual factors for all reflections included in the refinement: 0.2233
• Goodness-of-fit parameter for all reflections included in the refinement: 1.111
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No