Information card for entry 4111528

Structure parameters

• Chemical name: 4-((R)-3-hydroxy-1-isopropyl-2,2-dimethyl-4-oxoazetidin-3-yl)- N-((R)-1-phenylethyl)benzamide
• Formula: C23 H28 N2 O3
• Calculated formula: C23 H28 N2 O3
• SMILES: O=C1N(C(C)C)C(C)(C)[C@]1(O)c1ccc(cc1)C(=O)N[C@H](C)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: 6.4628 ± 0.0006 Å
• b: 14.9255 ± 0.0013 Å
• c: 10.6919 ± 0.0009 Å
• α: 90°
• β: 98.389 ± 0.001°
• γ: 90°
• Cell volume: 1020.31 ± 0.16 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: 0.0401
• Residual factor for significantly intense reflections: 0.0385
• Weighted residual factors for significantly intense reflections: 0.0962
• Weighted residual factors for all reflections included in the refinement: 0.0975
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No