Information card for entry 4021646

Structure parameters

• Formula: C29 H37 N O3
• Calculated formula: C29 H37 N O3
• SMILES: O1N=C([C@H]([C@@H]1C(C)(C)C)C(=O)O[C@@H]1CCCC[C@H]1c1ccccc1)c1c(cc(cc1C)C)C
• Title of publication: 4-Alkoxycarbonyl- and Aminocarbonyl-Substituted Isoxazoles as Masked Acrylates and Acrylamides in the Asymmetric Synthesis of Δ^2^-Isoxazolines
• Authors of publication: Connie K. Y. Lee; Anthony J. Herlt; Gregory W. Simpson; Anthony C. Willis; Christopher J. Easton
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2006
• Journal volume: 71
• Pages of publication: 3221 - 3231
• a: 7.6385 ± 0.0001 Å
• b: 11.8594 ± 0.0001 Å
• c: 29.2414 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2648.92 ± 0.05 ų
• Cell temperature: 200 K
• Ambient diffraction temperature: 200 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for significantly intense reflections: 0.0353
• Weighted residual factors for all reflections included in the refinement: 0.0381
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0422
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No