Information card for entry 7131479

Structure parameters

• Formula: C21 H20 N
• Calculated formula: C21 H20 N
• SMILES: N(c1ccccc1)[C@@](c1c(C)cccc1)(C)c1ccccc1
• Title of publication: Asymmetric synthesis of highly sterically congested α-tertiary amines <i>via</i> organocatalyzed kinetic resolution.
• Authors of publication: Jiang, Qianwen; Xie, Wansen; Yang, Xiaoyu
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2023
• Journal volume: 59
• Journal issue: 32
• Pages of publication: 4762 - 4765
• a: 11.3035 ± 0.0004 Å
• b: 14.6331 ± 0.0005 Å
• c: 19.5647 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3236.1 ± 0.19 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 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: 0.0689
• Residual factor for significantly intense reflections: 0.0665
• Weighted residual factors for significantly intense reflections: 0.1695
• Weighted residual factors for all reflections included in the refinement: 0.1737
• Goodness-of-fit parameter for all reflections included in the refinement: 1.075
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No