Information card for entry 1505306

Structure parameters

• Formula: C13 H24 O5
• Calculated formula: C13 H24 O5
• SMILES: O1[C@H](C)OC[C@H]2O[C@H]([C@](CC[C@H]12)(C)O)CCCO
• 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: 8.1273 ± 0.0005 Å
• b: 28.154 ± 0.002 Å
• c: 6.078 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1390.74 ± 0.16 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 3
• Space group number: 18
• Hermann-Mauguin space group symbol: P 21 21 2
• Hall space group symbol: P 2 2ab
• Residual factor for all reflections: 0.0344
• Residual factor for significantly intense reflections: 0.0336
• Weighted residual factors for significantly intense reflections: 0.0845
• Weighted residual factors for all reflections included in the refinement: 0.085
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No