Information card for entry 4026448

Structure parameters

• Formula: C23 H27 N O3
• Calculated formula: C23 H27 N O3
• SMILES: O=C(N[C@@H]1[C@H](O)Cc2ccccc12)c1cc(c(O)cc1)[C@H]1C(CCC1)(C)C
• Title of publication: Catalytic Asymmetric Synthesis of a Tertiary Benzylic Carbon Center via Phenol-Directed Alkene Hydrogenation
• Authors of publication: Seb Caille; Rich Crockett; Krishnakumar Ranganathan; Xiang Wang; Jacqueline C. S. Woo; Shawn D. Walker
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2011
• Journal volume: 76
• Pages of publication: 5198 - 5206
• a: 7.2408 ± 0.0001 Å
• b: 8.3225 ± 0.0001 Å
• c: 34.4966 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2078.82 ± 0.05 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 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: 0.042
• Residual factor for significantly intense reflections: 0.0386
• Weighted residual factors for significantly intense reflections: 0.0988
• Weighted residual factors for all reflections included in the refinement: 0.1017
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No