Information card for entry 4021647

Structure parameters

• Formula: C39 H60 N2 O5 S
• Calculated formula: C39 H60 N2 O5 S
• SMILES: S(=O)(=O)(N(C1CCCCC1)C1CCCCC1)C[C@]12[C@@H](OC(=O)[C@H]3C(=NO[C@@H]3C(C)(C)C)c3c(cc(cc3C)C)C)C[C@H](CC1)C2(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: 12.7675 ± 0.0001 Å
• b: 15.2014 ± 0.0001 Å
• c: 19.6121 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3806.39 ± 0.06 ų
• Cell temperature: 200 K
• Ambient diffraction temperature: 200 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0517
• Residual factor for significantly intense reflections: 0.0276
• Weighted residual factors for all reflections: 0.0385
• Weighted residual factors for significantly intense reflections: 0.0307
• Weighted residual factors for all reflections included in the refinement: 0.0307
• Goodness-of-fit parameter for all reflections included in the refinement: 1.126
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No