Information card for entry 7217160

Structure parameters

• Formula: C15 H19 N O
• Calculated formula: C15 H19 N O
• SMILES: [C@H](CNC(C)C)(c1cc2ccccc2cc1)O
• Title of publication: One-Pot Route to beta-Adrenergic Blockers via Enantioselective Organocatalysed Epoxidation of Terminal Alkenes as a Key Step
• Authors of publication: Held, Felix E.; Wei, Shengwei; Eder, Kathrin; Tsogoeva, Svetlana
• Journal of publication: RSC Advances
• Year of publication: 2014
• a: 5.79405 ± 0.00011 Å
• b: 10.39092 ± 0.00018 Å
• c: 22.3131 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1343.37 ± 0.04 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0389
• Residual factor for significantly intense reflections: 0.0373
• Weighted residual factors for significantly intense reflections: 0.0988
• Weighted residual factors for all reflections included in the refinement: 0.1012
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No