Information card for entry 1505307

Structure parameters

• Formula: C13 H20 O5
• Calculated formula: C13 H20 O5
• SMILES: O1[C@@H](OC[C@H]2O[C@H]3CCC(=O)O[C@]3(C)CC[C@H]12)C
• Title of publication: Synthesis of the fused polyether core of hemibrevetoxin B by two-directional ring-closing metathesis.
• Authors of publication: Clark, J. Stephen; Grainger, Damian M.; Ehkirch, Alexandra A.-C.; Blake, Alexander J.; Wilson, Claire
• Journal of publication: Organic letters
• Year of publication: 2007
• Journal volume: 9
• Journal issue: 6
• Pages of publication: 1033 - 1036
• a: 9.091 ± 0.0014 Å
• b: 7.4742 ± 0.0011 Å
• c: 9.4591 ± 0.0014 Å
• α: 90°
• β: 94.804 ± 0.003°
• γ: 90°
• Cell volume: 640.47 ± 0.17 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0349
• Residual factor for significantly intense reflections: 0.0316
• Weighted residual factors for significantly intense reflections: 0.074
• Weighted residual factors for all reflections included in the refinement: 0.0753
• Goodness-of-fit parameter for all reflections included in the refinement: 0.95
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No