Information card for entry 4127634

Structure parameters

• Formula: C23 H20 O2
• Calculated formula: C23 H20 O2
• SMILES: O(c1c(c2cccc3ccccc23)c2ccccc2cc1)COCC
• Title of publication: A Bulky Chiral N-Heterocyclic Carbene Palladium Catalyst Enables Highly Enantioselective Suzuki-Miyaura Cross-Coupling Reactions for the Synthesis of Biaryl Atropisomers.
• Authors of publication: Shen, Di; Xu, Youjun; Shi, Shi-Liang
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2019
• Journal volume: 141
• Journal issue: 37
• Pages of publication: 14938 - 14945
• a: 7.5968 ± 0.0002 Å
• b: 8.4886 ± 0.0002 Å
• c: 27.1575 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1751.28 ± 0.07 ų
• Cell temperature: 170 ± 2 K
• Ambient diffraction temperature: 169.98 K
• Number of distinct elements: 3
• 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: 0.0269
• Residual factor for significantly intense reflections: 0.0264
• Weighted residual factors for significantly intense reflections: 0.0703
• Weighted residual factors for all reflections included in the refinement: 0.0707
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 1.34139 Å
• Diffraction radiation type: GaKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No