Information card for entry 4111533

Structure parameters

• Chemical name: 4-diisopropylaminooxalyl-N-(2-(R)-hydroxy-1-(S)-methyl- 2-phenylethyl)-N-methylbenzamide benzene solvate
• Formula: C31 H38 N2 O4
• Calculated formula: C31 H38 N2 O4
• SMILES: O=C(N(C(C)C)C(C)C)C(=O)c1ccc(cc1)C(=O)N(C)[C@@H](C)[C@H](O)c1ccccc1.c1ccccc1
• 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: 6.4769 ± 0.0007 Å
• b: 14.9477 ± 0.0017 Å
• c: 14.0075 ± 0.0016 Å
• α: 90°
• β: 96.317 ± 0.002°
• γ: 90°
• Cell volume: 1347.9 ± 0.3 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: 0.089
• Residual factor for significantly intense reflections: 0.0716
• Weighted residual factors for significantly intense reflections: 0.161
• Weighted residual factors for all reflections included in the refinement: 0.1714
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No