Information card for entry 7150544

Structure parameters

• Formula: C15 H20 O5 S
• Calculated formula: C15 H20 O5 S
• SMILES: [C@@H]1(CC[C@H]2[C@H](CC[C@H](S(=O)(=O)c3ccccc3)O2)O1)OC
• Title of publication: Synthesis of the originally proposed structures of elatenyne and an enyne from Laurencia majuscula
• Authors of publication: Sheldrake, Helen M.; Jamieson, Craig; Pascu, Sofia I.; Burton, Jonathan W.
• Journal of publication: Organic & Biomolecular Chemistry
• Year of publication: 2009
• Journal volume: 7
• Journal issue: 2
• Pages of publication: 238 - 252
• a: 5.5615 ± 0.0017 Å
• b: 27.699 ± 0.008 Å
• c: 10.094 ± 0.003 Å
• α: 90°
• β: 105.644 ± 0.006°
• γ: 90°
• Cell volume: 1497.4 ± 0.8 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 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: 0.0772
• Residual factor for significantly intense reflections: 0.0464
• Weighted residual factors for all reflections: 0.0728
• Weighted residual factors for significantly intense reflections: 0.0493
• Weighted residual factors for all reflections included in the refinement: 0.0493
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1154
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No