Information card for entry 4023272

Structure parameters

• Chemical name: 3,5,5-trimethyl-7-phenoxy-1-azabicyclo[4.2.0]octan-8-one
• Formula: C16 H21 N O2
• Calculated formula: C16 H21 N O2
• SMILES: N12C[C@H](CC([C@@H]1[C@@H](C2=O)Oc1ccccc1)(C)C)C.N12C[C@@H](CC([C@H]1[C@H](C2=O)Oc1ccccc1)(C)C)C
• Title of publication: Novel Diastereoselective Synthesis of Bicyclic β-Lactams through Radical Cyclization and Their Reduction toward 2-(1-Alkoxy-2-hydroxyethyl)piperidines and 2-(1-Alkoxy-2-hydroxyethyl)azepanes
• Authors of publication: Erika Leemans; Matthias D'hooghe; Yves Dejaegher; Karl W. Törnroos; Norbert De Kimpe
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2008
• Journal volume: 73
• Pages of publication: 1422 - 1428
• a: 8.9037 ± 0.0003 Å
• b: 9.5546 ± 0.0004 Å
• c: 16.7734 ± 0.0006 Å
• α: 90°
• β: 96.335 ± 0.001°
• γ: 90°
• Cell volume: 1418.22 ± 0.09 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 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: 0.0391
• Residual factor for significantly intense reflections: 0.0362
• Weighted residual factors for significantly intense reflections: 0.0964
• Weighted residual factors for all reflections included in the refinement: 0.099
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No