Information card for entry 4024726

Structure parameters

• Formula: C15 H25 N O7 S
• Calculated formula: C15 H25 N O7 S
• SMILES: S(=O)(=O)(N[C@H](C1=C(OC(OC1=O)(C)C)C)C(=O)OCC)C(C)(C)C
• Title of publication: Tunable and Highly Regio- and Diastereoselective Vinylogous Mannich-Type Reaction of Dioxinone-Derived Silyl Dienolate
• Authors of publication: Chun-Ling Gu; Li Liu; Dong Wang; Yong-Jun Chen
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2009
• Journal volume: 74
• Pages of publication: 5754 - 5757
• a: 5.9142 ± 0.0012 Å
• b: 16.624 ± 0.003 Å
• c: 18.475 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1816.4 ± 0.6 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 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: 0.0634
• Residual factor for significantly intense reflections: 0.0518
• Weighted residual factors for significantly intense reflections: 0.1529
• Weighted residual factors for all reflections included in the refinement: 0.1909
• Goodness-of-fit parameter for all reflections included in the refinement: 1.246
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No