Information card for entry 4113153

Structure parameters

• Formula: C24 H26 N2 O3
• Calculated formula: C24 H26 N2 O3
• SMILES: O(C(=O)N[C@@H](C)c1ccccc1)[C@H]1CC(Cc2oc(nc12)c1ccccc1)(C)C
• Title of publication: Rationally Designed Ligands for Asymmetric Iridium-Catalyzed Hydrogenation of Olefins
• Authors of publication: Klas Källström; Christian Hedberg; Peter Brandt; Annette Bayer; Pher G. Andersson
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2004
• Journal volume: 126
• Pages of publication: 14308 - 14309
• a: 12.932 ± 0.002 Å
• b: 17.383 ± 0.002 Å
• c: 19.398 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4360.6 ± 1 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 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: 0.0907
• Residual factor for significantly intense reflections: 0.0355
• Weighted residual factors for significantly intense reflections: 0.0814
• Weighted residual factors for all reflections included in the refinement: 0.0954
• Goodness-of-fit parameter for all reflections included in the refinement: 0.989
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No