Information card for entry 7216911

Structure parameters

• Formula: C15 H18 N2 O2
• Calculated formula: C15 H18 N2 O2
• SMILES: N1(CC(=O)OC[C@@H]1c1ccccc1)[C@@H](C#N)C(C)C
• Title of publication: Diastereocontrolled Strecker reaction using (S)-5-phenylmorpholin-2-one
• Authors of publication: Harwood, Laurence M.; Drew, Michael G. B.; Hughes, David J.; Vickers, Richard J.
• Journal of publication: Journal of the Chemical Society, Perkin Transactions 1
• Year of publication: 2001
• Journal issue: 14
• Pages of publication: 1581
• a: 9.599 ± 0.012 Å
• b: 6.542 ± 0.008 Å
• c: 12.017 ± 0.014 Å
• α: 90°
• β: 99.615 ± 0.01°
• γ: 90°
• Cell volume: 744 ± 1.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.1018
• Residual factor for significantly intense reflections: 0.0686
• Weighted residual factors for significantly intense reflections: 0.1937
• Weighted residual factors for all reflections included in the refinement: 0.2227
• Goodness-of-fit parameter for all reflections included in the refinement: 0.717
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No