Information card for entry 1503823

Structure parameters

• Chemical name: (1R,3R,5R,7R,8S,9S,10R)-rel-3,5-Diethyl-8,9,10- trimethyl-2,4,6-trioxatricyclo[3.3.1.13,7]decan-1-ol
• Formula: C14 H24 O4
• Calculated formula: C14 H24 O4
• SMILES: O[C@]12O[C@@]3(O[C@](O[C@H]([C@@H]2C)[C@H]3C)(CC)[C@H]1C)CC.O[C@@]12O[C@]3(O[C@@](O[C@@H]([C@H]2C)[C@@H]3C)(CC)[C@@H]1C)CC
• Title of publication: Synthetic studies on siphonariid polypropionates: synthesis and isomerization of the caloundrin B trioxaadamantane ring system.
• Authors of publication: Beye, Garrison E.; Goodman, Jonathan M.; Ward, Dale E.
• Journal of publication: Organic letters
• Year of publication: 2009
• Journal volume: 11
• Journal issue: 6
• Pages of publication: 1373 - 1376
• a: 11.3198 ± 0.0004 Å
• b: 12.4182 ± 0.0007 Å
• c: 10.0138 ± 0.0005 Å
• α: 90°
• β: 103.718 ± 0.003°
• γ: 90°
• Cell volume: 1367.5 ± 0.12 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0641
• Residual factor for significantly intense reflections: 0.0419
• Weighted residual factors for significantly intense reflections: 0.0934
• Weighted residual factors for all reflections included in the refinement: 0.105
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No