Information card for entry 7151413

Structure parameters

• Common name: 1-OXO-4B,6B-DIYL-S(R)-CYCLIC SULPHITE
• Chemical name: 1-OXO-4B,6B-DIYL-S(R)-CYCLIC SULPHITE
• Formula: C15 H24 O4 S
• Calculated formula: C15 H24 O4 S
• SMILES: S1(=O)O[C@H]2[C@H]3[C@@](O1)(CCC(=O)[C@@]3(CC[C@H]2C(C)C)C)C
• Title of publication: Improved microbiological hydroxylation of sesquiterpenoids: semisynthesis, structural determination and biotransformation studies of cyclic sulfite eudesmane derivatives
• Authors of publication: Andrés García-Granados; María C. Gutiérrez; Francisco Rivas
• Journal of publication: Org. Biomol. Chem.
• Year of publication: 2003
• Journal volume: 1
• Journal issue: 13
• Pages of publication: 2314 - 2320
• a: 9.321 ± 0.002 Å
• b: 7.996 ± 0.002 Å
• c: 11.132 ± 0.002 Å
• α: 90°
• β: 106.32 ± 0.03°
• γ: 90°
• Cell volume: 796.2 ± 0.3 ų
• Cell temperature: 294 ± 1 K
• Ambient diffraction temperature: 294 ± 1 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: 0.105
• Residual factor for significantly intense reflections: 0.0672
• Weighted residual factors for significantly intense reflections: 0.1455
• Weighted residual factors for all reflections included in the refinement: 0.173
• Goodness-of-fit parameter for all reflections included in the refinement: 1.167
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No