Information card for entry 4118477

Structure parameters

• Formula: C36 H42 N2 O9
• Calculated formula: C36 H42 N2 O9
• SMILES: O(C)c1ccc([C@]23Oc4c([C@](O)([C@@H]([C@H]2c2ccccc2)C(=O)N2[C@@H](NC(=O)C(=C\C)\C)CCC2)[C@@H]3O)c(OC)cc(OC)c4)cc1.O.O(C)c1ccc([C@@]23Oc4c([C@@](O)([C@H]([C@@H]2c2ccccc2)C(=O)N2[C@H](NC(=O)C(=C\C)\C)CCC2)[C@H]3O)c(OC)cc(OC)c4)cc1.O
• Title of publication: Enantioselective Photocycloaddition of 3-Hydroxyflavones: Total Syntheses and Absolute Configuration Assignments of (+)-Ponapensin and (+)-Elliptifoline
• Authors of publication: Neil J. Lajkiewicz; Stéphane P. Roche; Baudouin Gerard; John A. Porco
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2012
• Journal volume: 134
• Pages of publication: 13108 - 13113
• a: 24.1823 ± 0.0014 Å
• b: 12.2311 ± 0.0007 Å
• c: 24.7388 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7317.1 ± 0.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.0641
• Residual factor for significantly intense reflections: 0.0609
• Weighted residual factors for significantly intense reflections: 0.1647
• Weighted residual factors for all reflections included in the refinement: 0.1672
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No