Information card for entry 4111537

Structure parameters

• Formula: C23 H30 N2 O4
• Calculated formula: C23 H30 N2 O4
• SMILES: O=C(N[C@@H](c1ccccc1)C)c1cccc(c1)C(=O)C(=O)N(C(C)C)C(C)C.O
• 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: 6.8733 ± 0.0006 Å
• b: 20.861 ± 0.002 Å
• c: 15.768 ± 0.001 Å
• α: 90°
• β: 100.306 ± 0.003°
• γ: 90°
• Cell volume: 2224.4 ± 0.3 ų
• Cell temperature: 173.2 K
• Ambient diffraction temperature: 173.2 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: 0.1039
• Residual factor for significantly intense reflections: 0.041
• Weighted residual factors for all reflections: 0.1222
• Weighted residual factors for all reflections included in the refinement: 0.1222
• Goodness-of-fit parameter for all reflections: 0.82
• Goodness-of-fit parameter for all reflections included in the refinement: 0.82
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No