Information card for entry 1505305

Structure parameters

• Formula: C9 H12 O4
• Calculated formula: C9 H12 O4
• SMILES: O1[C@H](C)OC[C@H]2OCC(=O)C=C[C@H]12
• 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: 6.5707 ± 0.0006 Å
• b: 8.7506 ± 0.0008 Å
• c: 15.3161 ± 0.0014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 880.64 ± 0.14 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 3
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0313
• Residual factor for significantly intense reflections: 0.0303
• Weighted residual factors for significantly intense reflections: 0.079
• Weighted residual factors for all reflections included in the refinement: 0.08
• Goodness-of-fit parameter for all reflections included in the refinement: 1.13
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No