Information card for entry 7154725

Structure parameters

• Chemical name: (1S,2R,3R)-1-phenyl-3-(phenylamino)hexane-1,2-diol
• Formula: C18 H23 N O2
• Calculated formula: C18 H23 N O2
• SMILES: c1ccccc1[C@@H]([C@@H]([C@@H](CCC)Nc1ccccc1)O)O
• Title of publication: Synthesis of virtually enantiopure aminodiols with three adjacent stereogenic centers by epoxidation and ring-opening.
• Authors of publication: Luo, Lan; Yamamoto, Hisashi
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2015
• Journal volume: 13
• Journal issue: 42
• Pages of publication: 10466 - 10470
• a: 5.2823 ± 0.0003 Å
• b: 10.763 ± 0.0007 Å
• c: 27.6349 ± 0.0017 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1571.14 ± 0.17 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0661
• Residual factor for significantly intense reflections: 0.051
• Weighted residual factors for significantly intense reflections: 0.1063
• Weighted residual factors for all reflections included in the refinement: 0.1134
• Goodness-of-fit parameter for all reflections included in the refinement: 1.087
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No