Information card for entry 4022669

Structure parameters

• Chemical name: 3B-acetoxy-4A,5A,7A,11B-H-eudesman-6A,12-diyl-S(R)-cyclic-sulfite
• Formula: C17 H28 O5 S
• Calculated formula: C17 H28 O5 S
• SMILES: S1(O[C@H]2[C@H]([C@H](C)CO1)CC[C@@]1([C@@H]2[C@H]([C@@H](OC(=O)C)CC1)C)C)=O
• Title of publication: Seven-Membered Cyclic Sulfite Eudesmane Derivatives: Partial Synthesis, Structural Determination, and Enzymatic Resolution
• Authors of publication: Andrés García-Granados; Andrés Parra; Francisco Rivas; Alejandro J. Segovia
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2007
• Journal volume: 72
• Pages of publication: 643 - 646
• a: 7.9324 ± 0.0007 Å
• b: 10.3812 ± 0.0009 Å
• c: 10.6069 ± 0.0009 Å
• α: 90°
• β: 96.848 ± 0.002°
• γ: 90°
• Cell volume: 867.22 ± 0.13 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0392
• Residual factor for significantly intense reflections: 0.0375
• Weighted residual factors for significantly intense reflections: 0.0925
• Weighted residual factors for all reflections included in the refinement: 0.0943
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No