Information card for entry 1502083

Structure parameters

• Formula: C26 H30 N2 O4
• Calculated formula: C26 H30 N2 O4
• SMILES: N1([C@H]2C[C@]3(C(=C4[C@@](C=C2)(COC4)C1=O)[C@H]1[C@@]23[C@@]3(C=C[C@@H](N(C3=O)C)C[C@H]1C)COC2)C)C.N1([C@@H]2C[C@@]3(C(=C4[C@](C=C2)(COC4)C1=O)[C@@H]1[C@]23[C@]3(C=C[C@H](N(C3=O)C)C[C@@H]1C)COC2)C)C
• Title of publication: Intramolecular pyridone/enyne photocycloaddition: partitioning of the [4 + 4] and [2 + 2] pathways.
• Authors of publication: Kulyk, Svitlana; Dougherty, Jr, William G; Kassel, W. Scott; Zdilla, Michael J.; Sieburth, Scott McN
• Journal of publication: Organic letters
• Year of publication: 2011
• Journal volume: 13
• Journal issue: 9
• Pages of publication: 2180 - 2183
• a: 12.3469 ± 0.0017 Å
• b: 20.475 ± 0.003 Å
• c: 8.4258 ± 0.0011 Å
• α: 90°
• β: 90.67 ± 0.004°
• γ: 90°
• Cell volume: 2129.9 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0788
• Residual factor for significantly intense reflections: 0.0583
• Weighted residual factors for significantly intense reflections: 0.1633
• Weighted residual factors for all reflections included in the refinement: 0.1729
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No