Information card for entry 4022670

Structure parameters

• Chemical name: 3B-acetoxy-4A,5A,7A,11B-H-eudesman-6A,12-diyl-S(S)-cyclic-sulfite
• Formula: C17 H28 O5 S
• Calculated formula: C17 H28 O5 S
• SMILES: S1(O[C@@H]2[C@H]3[C@H]([C@@H](OC(=O)C)CC[C@@]3(CC[C@H]2[C@@H](CO1)C)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: 8.6727 ± 0.0005 Å
• b: 9.3435 ± 0.0005 Å
• c: 11.1483 ± 0.0006 Å
• α: 90°
• β: 91.375 ± 0.001°
• γ: 90°
• Cell volume: 903.12 ± 0.09 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: 0.0423
• Residual factor for significantly intense reflections: 0.0414
• Weighted residual factors for significantly intense reflections: 0.1107
• Weighted residual factors for all reflections included in the refinement: 0.1116
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No