Information card for entry 4127438

Structure parameters

• Formula: C27 H21 N O
• Calculated formula: C27 H21 N O
• SMILES: O=n1ccc2ccccc2c1c1c2ccccc2ccc1c1cc(cc(c1)C)C
• Title of publication: Rhodium-Catalyzed Atroposelective C-H Arylation: Efficient Synthesis of Axially Chiral Heterobiaryls.
• Authors of publication: Wang, Qiang; Cai, Zhong-Jian; Liu, Chen-Xu; Gu, Qing; You, Shu-Li
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2019
• Journal volume: 141
• Journal issue: 24
• Pages of publication: 9504 - 9510
• a: 9.4161 ± 0.0002 Å
• b: 14.164 ± 0.0002 Å
• c: 15.0633 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2008.99 ± 0.07 ų
• Cell temperature: 170 ± 2 K
• Ambient diffraction temperature: 169.99 K
• Number of distinct elements: 4
• 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: 0.0347
• Residual factor for significantly intense reflections: 0.0335
• Weighted residual factors for significantly intense reflections: 0.085
• Weighted residual factors for all reflections included in the refinement: 0.0861
• Goodness-of-fit parameter for all reflections included in the refinement: 1.075
• Diffraction radiation wavelength: 1.34139 Å
• Diffraction radiation type: GaKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No