Information card for entry 4107019

Structure parameters

• Formula: C15 H17 N O
• Calculated formula: C15 H17 N O
• SMILES: O=C1N(c2ccccc2C(C)(C)C)[C@H]2C=C[C@@H]12
• 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: 8.5144 ± 0.0002 Å
• b: 5.8077 ± 0.0002 Å
• c: 13.3132 ± 0.0004 Å
• α: 90°
• β: 108.292 ± 0.001°
• γ: 90°
• Cell volume: 625.06 ± 0.03 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: 0.0258
• Residual factor for significantly intense reflections: 0.0257
• Weighted residual factors for significantly intense reflections: 0.0661
• Weighted residual factors for all reflections included in the refinement: 0.0663
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No