Information card for entry 1551076

Structure parameters

• Formula: C35 H25 Br N2 O2
• Calculated formula: C35 H25 Br N2 O2
• SMILES: Brc1ccc2c3[C@@H]([C@@H](c4c(ccc5c4cccc5)O)N(c3ccc2c1)NC(=O)c1ccccc1)c1ccccc1
• 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: 15.0667 ± 0.0004 Å
• b: 15.0667 ± 0.0004 Å
• c: 22.0098 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 4327 ± 0.2 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 169
• Hermann-Mauguin space group symbol: P 61
• Hall space group symbol: P 61
• Residual factor for all reflections: 0.0574
• Residual factor for significantly intense reflections: 0.0439
• Weighted residual factors for significantly intense reflections: 0.0885
• Weighted residual factors for all reflections included in the refinement: 0.1009
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No