Information card for entry 4111314

Structure parameters

• Formula: C27 H26 N2 O4
• Calculated formula: C27 H26 N2 O4
• SMILES: O([C@@H](C(=C\C=C)\c1ccccc1)c1ncccc1)C(=O)N[C@H](C(=O)OC)Cc1ccccc1
• Title of publication: Enantioselective Reductive Coupling of 1,3-Enynes to Heterocyclic Aromatic Aldehydes and Ketones via Rhodium-Catalyzed Asymmetric Hydrogenation: Mechanistic Insight into the Role of Brønsted Acid Additives
• Authors of publication: Venukrishnan Komanduri; Michael J. Krische
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2006
• Journal volume: 128
• Pages of publication: 16448 - 16449
• a: 15.6756 ± 0.0005 Å
• b: 6.9546 ± 0.0003 Å
• c: 21.4312 ± 0.0009 Å
• α: 90°
• β: 90.784 ± 0.002°
• γ: 90°
• Cell volume: 2336.16 ± 0.16 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 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: 0.0602
• Residual factor for significantly intense reflections: 0.0455
• Weighted residual factors for significantly intense reflections: 0.1086
• Weighted residual factors for all reflections included in the refinement: 0.1162
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No