Information card for entry 1100228

Structure parameters

• Chemical name: (1RS,5RS,6SR)-4-methyl-8,8-diphenyl-7-oxa-2-azabicyclo[4.2.0]octan-3-one
• Formula: C19 H19 N O2
• Calculated formula: C19 H19 N O2
• SMILES: N1C(=O)C[C@H]([C@@H]2OC([C@H]12)(c1ccccc1)c1ccccc1)C.N1C(=O)C[C@@H]([C@H]2OC([C@@H]12)(c1ccccc1)c1ccccc1)C
• Title of publication: The [2+2]-Photocycloaddition of Aromatic Aldehydes and Ketones to 3,4-Dihydro-2-pyridones: Regioselectivity, Diastereoselectivity, and Reductive Ring Opening of the Product Oxetanes
• Authors of publication: Bach, Thorsten; Bergmann, Hermann; Brummerhop, Harm; Lewis, Warren; Harms, Klaus
• Journal of publication: Chemistry - A European Journal
• Year of publication: 2001
• Journal volume: 7
• Journal issue: 20
• Pages of publication: 4512 - 4521
• a: 13.857 ± 0.002 Å
• b: 7.9815 ± 0.0008 Å
• c: 15.117 ± 0.002 Å
• α: 90°
• β: 113.252 ± 0.015°
• γ: 90°
• Cell volume: 1536.14 ų
• Ambient diffraction temperature: 193 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for significantly intense reflections: 3.64
• Weighted residual factors for significantly intense reflections: 3.64
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No