Information card for entry 4111531

Structure parameters

• Formula: C25 H30 N2 O6
• Calculated formula: C25 H30 N2 O6
• SMILES: O=C(N(C(C)C)C(C)C)C(=O)c1ccc(cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)OC
• Title of publication: Asymmetric Induction during Yang Cyclization of α-Oxoamides: The Power of a Covalently Linked Chiral Auxiliary Is Enhanced in the Crystalline State
• Authors of publication: Arunkumar Natarajan; Joel T. Mague; V. Ramamurthy
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2005
• Journal volume: 127
• Pages of publication: 3568 - 3576
• a: 11.8848 ± 0.0008 Å
• b: 7.8596 ± 0.0005 Å
• c: 12.7623 ± 0.0008 Å
• α: 90°
• β: 93.206 ± 0.001°
• γ: 90°
• Cell volume: 1190.26 ± 0.13 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.1063
• Residual factor for significantly intense reflections: 0.0638
• Weighted residual factors for significantly intense reflections: 0.1123
• Weighted residual factors for all reflections included in the refinement: 0.1285
• Goodness-of-fit parameter for all reflections included in the refinement: 1.012
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No