Information card for entry 1519569

Structure parameters

• Formula: C15 H20 O5 S
• Calculated formula: C15 H20 O5 S
• SMILES: S(=O)(=O)(OC[C@H]1OC(O[C@H]1C=C)(C)C)c1ccc(cc1)C
• Title of publication: C15H20O5S
• Authors of publication: ii, Mimi; Light, Mark E.; Hursthouse, Michael B.
• Journal of publication: Crystal Structure Report Archive
• Year of publication: 2003
• Pages of publication: 1210
• a: 5.4663 ± 0.0002 Å
• b: 17.828 ± 0.0012 Å
• c: 8.1473 ± 0.0005 Å
• α: 90°
• β: 90.423 ± 0.003°
• γ: 90°
• Cell volume: 793.96 ± 0.08 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.0538
• Residual factor for significantly intense reflections: 0.0418
• Weighted residual factors for significantly intense reflections: 0.1167
• Weighted residual factors for all reflections included in the refinement: 0.1301
• Goodness-of-fit parameter for all reflections included in the refinement: 0.761
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No