Information card for entry 4107017

Structure parameters

• Formula: C14 H15 N O2
• Calculated formula: C14 H15 N O2
• SMILES: OC(c1c(n2c(=O)cccc2)cccc1)(C)C
• Title of publication: Light-Induced Enantiospecific 4π Ring Closure of Axially Chiral 2-Pyridones: Enthalpic and Entropic Effects Promoted by H-Bonding
• Authors of publication: Elango Kumarasamy; Josepha L. Jesuraj; Joseph N. Omlid; Angel Ugrinov; Jayaraman Sivaguru
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2011
• Journal volume: 133
• Pages of publication: 17106 - 17109
• a: 8.5768 ± 0.0004 Å
• b: 15.0166 ± 0.0006 Å
• c: 18.426 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2373.17 ± 0.18 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0423
• Residual factor for significantly intense reflections: 0.0369
• Weighted residual factors for significantly intense reflections: 0.0992
• Weighted residual factors for all reflections included in the refinement: 0.1123
• Goodness-of-fit parameter for all reflections included in the refinement: 1.212
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No