Information card for entry 7154057

Structure parameters

• Formula: C13 H20 O5
• Calculated formula: C13 H20 O5
• SMILES: [C@H]1([C@@H]2[C@@H]([C@@H]3C(=C1)COC(C)(C)O3)OC(C)(C)O2)O.[C@@H]1([C@H]2[C@H]([C@H]3C(=C1)COC(C)(C)O3)OC(C)(C)O2)O
• Title of publication: Total syntheses and structural validation of lincitol A, lincitol B, uvacalol I, uvacalol J, and uvacalol K.
• Authors of publication: Mondal, Soumik; Sureshan, Kana M.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2014
• Journal volume: 12
• Journal issue: 37
• Pages of publication: 7279 - 7289
• a: 10.3575 ± 0.0002 Å
• b: 10.0578 ± 0.0003 Å
• c: 26.8362 ± 0.0007 Å
• α: 90°
• β: 97.191 ± 0.001°
• γ: 90°
• Cell volume: 2773.64 ± 0.12 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0507
• Residual factor for significantly intense reflections: 0.0409
• Weighted residual factors for significantly intense reflections: 0.1154
• Weighted residual factors for all reflections included in the refinement: 0.1236
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Duplicate of: 7153958
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No