Information card for entry 1507522

Structure parameters

• Formula: C16 H26 O5 S
• Calculated formula: C16 H26 O5 S
• SMILES: S1(OC[C@H]2O[C@H]3[C@H]4C(=O)O[C@@H]([C@@H]2O1)[C@@H]34)(C(C)(C)C)C(C)(C)C
• Title of publication: Intramolecular Cyclopropanation of Glycals: Studies toward the Synthesis of Canadensolide, Sporothriolide, and Xylobovide
• Authors of publication: Yu, Ming; Lynch, Vincent; Pagenkopf, Brian L.
• Journal of publication: Organic Letters
• Year of publication: 2001
• Journal volume: 3
• Journal issue: 16
• Pages of publication: 2563
• a: 6.4313 ± 0.0001 Å
• b: 11.6244 ± 0.0001 Å
• c: 22.4048 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1674.98 ± 0.04 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 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 all reflections: 0.0566
• Residual factor for significantly intense reflections: 0.0524
• Weighted residual factors for significantly intense reflections: 0.1425
• Weighted residual factors for all reflections included in the refinement: 0.1443
• Goodness-of-fit parameter for all reflections included in the refinement: 1.135
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No