Information card for entry 1100227

Structure parameters

• Chemical name: (1RS,5SR,7SR)-3-Aza-2-oxo-1,5,7-trimethylbicyclo[3.3.1]-7-nonanoic acid 3-form ylphenyl ester
• Formula: C19 H23 N O4
• Calculated formula: C19 H23 N O4
• SMILES: [C@]12(C(=O)NC[C@@](C[C@@](C1)(C)C(=O)Oc1cccc(c1)C=O)(C2)C)C.[C@@]12(C(=O)NC[C@](C[C@](C1)(C)C(=O)Oc1cccc(c1)C=O)(C2)C)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: 11.818 ± 0.0015 Å
• b: 9.9465 ± 0.001 Å
• c: 16.082 ± 0.0019 Å
• α: 90°
• β: 110.375 ± 0.009°
• γ: 90°
• Cell volume: 1772.13 ų
• Ambient diffraction temperature: 203 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: 5.76
• Weighted residual factors for significantly intense reflections: 5.76
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No