Information card for entry 4021685

Structure parameters

• Formula: C28 H29 N O2
• Calculated formula: C28 H29 N O2
• SMILES: C1[C@@H](c2ccccc2)N2C(=O)[C@H](C[C@@H]([C@]2(c2ccccc2)O1)CC)Cc1ccccc1
• 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: 9.183 ± 0.001 Å
• b: 9.649 ± 0.001 Å
• c: 14.829 ± 0.003 Å
• α: 89.13 ± 0.01°
• β: 73.905 ± 0.01°
• γ: 61.905 ± 0.01°
• Cell volume: 1103.3 ± 0.3 ų
• Cell temperature: 567 ± 2 K
• Ambient diffraction temperature: 567 ± 2 K
• Number of distinct elements: 4
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0638
• Residual factor for significantly intense reflections: 0.0448
• Weighted residual factors for significantly intense reflections: 0.1138
• Weighted residual factors for all reflections included in the refinement: 0.1265
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No