Information card for entry 4021645

Structure parameters

• Formula: C24 H31 N O3
• Calculated formula: C24 H31 N O3
• SMILES: O1N=C([C@H]([C@@H]1C12CC3CC(C1)CC(C2)C3)C(=O)OC)c1c(cc(cc1C)C)C.O1N=C([C@@H]([C@H]1C12CC3CC(C1)CC(C2)C3)C(=O)OC)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: 6.4005 ± 0.0002 Å
• b: 9.6092 ± 0.0003 Å
• c: 16.9445 ± 0.0007 Å
• α: 97.81 ± 0.001°
• β: 93.968 ± 0.001°
• γ: 91.459 ± 0.003°
• Cell volume: 1029.37 ± 0.06 ų
• Cell temperature: 200 K
• Ambient diffraction temperature: 200 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0992
• Residual factor for significantly intense reflections: 0.0399
• Weighted residual factors for all reflections: 0.0539
• Weighted residual factors for all reflections included in the refinement: 0.0426
• Goodness-of-fit parameter for all reflections: 0.93
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No