Information card for entry 4127455

Structure parameters

• Formula: C40 H30 N4 O2 S
• Calculated formula: C40 H30 N4 O2 S
• SMILES: S(=O)(=O)(n1c2c(c(c3n(c4ccccc4c3Cc3ccccc3)c3ncccn3)c1c1ccccc1)cccc2)c1ccc(cc1)C
• Title of publication: Rh(III)-Catalyzed Asymmetric Synthesis of Axially Chiral Biindolyls by Merging C-H Activation and Nucleophilic Cyclization.
• Authors of publication: Tian, Miaomiao; Bai, Dachang; Zheng, Guangfan; Chang, Junbiao; Li, Xingwei
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2019
• Journal volume: 141
• Journal issue: 24
• Pages of publication: 9527 - 9532
• a: 9.417 ± 0.0003 Å
• b: 10.9955 ± 0.0004 Å
• c: 15.6189 ± 0.0006 Å
• α: 90°
• β: 102.744 ± 0.001°
• γ: 90°
• Cell volume: 1577.41 ± 0.1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.045
• Residual factor for significantly intense reflections: 0.0358
• Weighted residual factors for significantly intense reflections: 0.0857
• Weighted residual factors for all reflections included in the refinement: 0.0925
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No