Information card for entry 4119814

Structure parameters

• Formula: C27 H25 N O4
• Calculated formula: C27 H25 N O4
• SMILES: O=C(OC)/C(NC(=O)c1ccccc1)=C(/c1ccccc1)C[C@H](c1ccccc1)CC=O
• Title of publication: Beyond Classical Reactivity Patterns: Shifting from 1,4- to 1,6-Additions in Regio- and Enantioselective Organocatalyzed Vinylogous Reactions of Olefinic Lactones with Enals and 2,4-Dienals
• Authors of publication: Luca Dell'Amico; Łukasz Albrecht; Tricia Naicker; Pernille H. Poulsen; Karl Anker Jørgensen
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2013
• Journal volume: 135
• Pages of publication: 8063 - 8070
• a: 8.67519 ± 0.00013 Å
• b: 13.1864 ± 0.0002 Å
• c: 19.5646 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2238.08 ± 0.05 ų
• Cell temperature: 99.94 ± 0.18 K
• Ambient diffraction temperature: 99.94 ± 0.18 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0565
• Residual factor for significantly intense reflections: 0.0399
• Weighted residual factors for significantly intense reflections: 0.0791
• Weighted residual factors for all reflections included in the refinement: 0.0867
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes