Information card for entry 1508654

Structure parameters

• Formula: C18 H32 O5
• Calculated formula: C18 H32 O5
• SMILES: O(C(=O)C[C@@H](O)C(C(=O)[C@@H]([C@H](O)[C@@H](C=C)C)C)(C)C)C(C)(C)C.O(C(=O)C[C@H](O)C(C(=O)[C@H]([C@@H](O)[C@H](C=C)C)C)(C)C)C(C)(C)C
• Title of publication: An "aprotic" Tamao oxidation/syn-selective tautomerization reaction for the efficient synthesis of the C1-C9 fragment of fludelone.
• Authors of publication: Harrison, Tyler J.; Rabbat, Philippe M. A.; Leighton, James L.
• Journal of publication: Organic letters
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 18
• Pages of publication: 4890 - 4893
• a: 10.6813 ± 0.0006 Å
• b: 16.8095 ± 0.001 Å
• c: 21.7327 ± 0.0013 Å
• α: 90°
• β: 95.302 ± 0.001°
• γ: 90°
• Cell volume: 3885.4 ± 0.4 ų
• Cell temperature: 125 ± 2 K
• Ambient diffraction temperature: 125 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1032
• Residual factor for significantly intense reflections: 0.0507
• Weighted residual factors for significantly intense reflections: 0.1133
• Weighted residual factors for all reflections included in the refinement: 0.139
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No