Information card for entry 4107015

Structure parameters

• Formula: C15 H17 N O
• Calculated formula: C15 H17 N O
• SMILES: O=c1n(c2c(C(C)(C)C)cccc2)cccc1
• 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: 15.3223 ± 0.0005 Å
• b: 11.4272 ± 0.0003 Å
• c: 16.0413 ± 0.0005 Å
• α: 90°
• β: 117.824 ± 0.002°
• γ: 90°
• Cell volume: 2483.96 ± 0.14 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0702
• Residual factor for significantly intense reflections: 0.0687
• Weighted residual factors for significantly intense reflections: 0.1715
• Weighted residual factors for all reflections included in the refinement: 0.1724
• Goodness-of-fit parameter for all reflections included in the refinement: 1.099
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No