Information card for entry 7108604

Structure parameters

• Chemical name: 3-(benzylamino)-2-methyl-1-phenylpropan-1-ol
• Formula: C17 H21 N O
• Calculated formula: C17 H21 N O
• SMILES: O[C@@H](c1ccccc1)[C@H](CNCc1ccccc1)C.O[C@H](c1ccccc1)[C@@H](CNCc1ccccc1)C
• Title of publication: Novel transformation of alpha,beta-unsaturated aldehydes and ketones into gamma-amino alcohols or 1,3-oxazines via a 4 or 5 step, one-pot sequence
• Authors of publication: Adam D. J. Calow; Andrei S. Batsanov; Elena Fernandez; Cristina Sole; Andrew Whiting
• Journal of publication: Chem.Commun.
• Year of publication: 2012
• Journal volume: 48
• Pages of publication: 11401
• a: 13.1529 ± 0.0009 Å
• b: 13.066 ± 0.0007 Å
• c: 9.0291 ± 0.0006 Å
• α: 90°
• β: 108.679 ± 0.008°
• γ: 90°
• Cell volume: 1469.97 ± 0.18 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0837
• Residual factor for significantly intense reflections: 0.0652
• Weighted residual factors for significantly intense reflections: 0.1485
• Weighted residual factors for all reflections included in the refinement: 0.1569
• Goodness-of-fit parameter for all reflections included in the refinement: 1.107
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No