Information card for entry 4107013

Structure parameters

• Formula: C24 H19 N O2
• Calculated formula: C24 H19 N O2
• SMILES: OC(c1c(N2[C@H]3[C@H](C=C3)C2=O)cccc1)(c1ccccc1)c1ccccc1.OC(c1c(N2[C@@H]3[C@@H](C=C3)C2=O)cccc1)(c1ccccc1)c1ccccc1
• 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: 8.502 ± 0.004 Å
• b: 12.948 ± 0.006 Å
• c: 17.246 ± 0.008 Å
• α: 90°
• β: 90.711 ± 0.005°
• γ: 90°
• Cell volume: 1898.4 ± 1.5 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0709
• Residual factor for significantly intense reflections: 0.0439
• Weighted residual factors for significantly intense reflections: 0.1145
• Weighted residual factors for all reflections included in the refinement: 0.1336
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No