Information card for entry 1551075

Structure parameters

• Formula: C35 H25 Br N2 O2
• Calculated formula: C35 H25 Br N2 O2
• SMILES: Brc1c([C@H]2c3c4ccccc4ccc3N(NC(=O)c3ccccc3)[C@@H]2c2c3c(ccc2O)cccc3)cccc1
• Title of publication: Conversion of Two Stereocenters to One or Two Chiral Axes: Atroposelective Synthesis of 2,3-Diarylbenzoindoles
• Authors of publication: Hu, Yu-Long; Wang, Zhe; Yang, Hui; Chen, Jie; Wu, Zi-Bo; Lei, Yibo; Zhou, Ling
• Journal of publication: Chemical Science
• Year of publication: 2019
• a: 8.5449 ± 0.0016 Å
• b: 11.993 ± 0.002 Å
• c: 13.598 ± 0.002 Å
• α: 90°
• β: 104.922 ± 0.003°
• γ: 90°
• Cell volume: 1346.5 ± 0.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 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: 0.0535
• Residual factor for significantly intense reflections: 0.0368
• Weighted residual factors for significantly intense reflections: 0.0799
• Weighted residual factors for all reflections included in the refinement: 0.0859
• Goodness-of-fit parameter for all reflections included in the refinement: 0.963
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No