Information card for entry 4035249

Structure parameters

• Chemical name: 2-Phenyl-1-(9-phenyl-4-oxa-1,3-diaza-bicyclo[3.3.1]non-3-yl)-ethanone
• Formula: C20 H20 N2 O2
• Calculated formula: C20 H20 N2 O2
• SMILES: C1N2[C@H]([C@@H](C=C1)ON(C2)C(=O)Cc1ccccc1)c1ccccc1.C1N2[C@@H]([C@H](C=C1)ON(C2)C(=O)Cc1ccccc1)c1ccccc1
• Title of publication: Regio- and Stereodivergent Allylic Reductions of Bicyclic Piperidine Enecarbamate Derivatives.
• Authors of publication: Berti, Francesco; Menichetti, Andrea; Favero, Lucilla; Marchetti, Fabio; Pineschi, Mauro
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2018
• Journal volume: 83
• Journal issue: 19
• Pages of publication: 12221 - 12228
• a: 10.9704 ± 0.0003 Å
• b: 6.5342 ± 0.0002 Å
• c: 23.6337 ± 0.0007 Å
• α: 90°
• β: 101.584 ± 0.002°
• γ: 90°
• Cell volume: 1659.62 ± 0.08 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 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: 0.0682
• Residual factor for significantly intense reflections: 0.0451
• Weighted residual factors for significantly intense reflections: 0.1249
• Weighted residual factors for all reflections included in the refinement: 0.1427
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No