Information card for entry 4021687

Structure parameters

• Formula: C16 H21 N O2
• Calculated formula: C16 H21 N O2
• SMILES: C1[C@@H](c2ccccc2)N2C(=O)[C@H](CC[C@]2(C)O1)CC
• Title of publication: Alkylation of Phenylglycinol-Derived Oxazolopiperidone Lactams. Enantioselective Synthesis of β-Substituted Piperidines
• Authors of publication: Mercedes Amat; Carmen Escolano; Oscar Lozano; Arantxa Gómez-Esqué; Rosa Griera; Elies Molins; Joan Bosch
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2006
• Journal volume: 71
• Pages of publication: 3804 - 3815
• a: 7.4204 ± 0.001 Å
• b: 9.7672 ± 0.0013 Å
• c: 10.349 ± 0.013 Å
• α: 90°
• β: 105.788 ± 0.011°
• γ: 90°
• Cell volume: 721.8 ± 0.9 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 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: 0.0875
• Residual factor for significantly intense reflections: 0.0534
• Weighted residual factors for significantly intense reflections: 0.1275
• Weighted residual factors for all reflections included in the refinement: 0.146
• Goodness-of-fit parameter for all reflections included in the refinement: 1.01
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No