Information card for entry 4111278

Structure parameters

• Formula: C22 H31 N3 O9
• Calculated formula: C22 H31 N3 O9
• SMILES: O=C(C)[C@@H](C)[C@H](OC(=O)c1cc(N(=O)=O)cc(N(=O)=O)c1)[C@@H](NC(=O)OC(C)(C)C)CC(C)C
• Title of publication: Asymmetric Induction in Hydrogen-Mediated Reductive Aldol Additions to α-Amino Aldehydes Catalyzed by Rhodium: Selective Formation of syn-Stereotriads Directed by Intramolecular Hydrogen-Bonding
• Authors of publication: Cheol-Kyu Jung; Michael J. Krische
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2006
• Journal volume: 128
• Pages of publication: 17051 - 17056
• a: 10.542 ± 0.0001 Å
• b: 10.542 ± 0.0001 Å
• c: 22.5021 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2500.74 ± 0.06 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 4
• Space group number: 78
• Hermann-Mauguin space group symbol: P 43
• Hall space group symbol: P 4cw
• Residual factor for all reflections: 0.0469
• Residual factor for significantly intense reflections: 0.0339
• Weighted residual factors for significantly intense reflections: 0.0693
• Weighted residual factors for all reflections included in the refinement: 0.0746
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No