Information card for entry 1100229

Structure parameters

• Chemical name: (1RS,6SR)-8,8-diphenyl-7-oxa-2-azabicyclo[4.2.0]octan-3-one chloroform solvate
• Formula: C19 H18 Cl3 N O2
• Calculated formula: C19 H18 Cl3 N O2
• SMILES: O=C1CC[C@@H]2[C@H](N1)C(O2)(c1ccccc1)c1ccccc1.ClC(Cl)Cl.O=C1CC[C@H]2[C@@H](N1)C(O2)(c1ccccc1)c1ccccc1.ClC(Cl)Cl
• 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: 7.699 ± 0.0011 Å
• b: 13.7214 ± 0.0019 Å
• c: 18.8308 ± 0.0014 Å
• α: 89.963 ± 0.016°
• β: 80.265 ± 0.016°
• γ: 76.44 ± 0.017°
• Cell volume: 1904.43 ų
• Ambient diffraction temperature: 193 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for significantly intense reflections: 5.79
• Weighted residual factors for significantly intense reflections: 5.79
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No