Information card for entry 1503822

Structure parameters

• Formula: C14 H20 O4 S2
• Calculated formula: C14 H20 O4 S2
• SMILES: S1C[C@@H]2[C@]3(O[C@@]45O[C@]2(O)[C@H]([C@@H](O3)[C@@H]4CSCC5)C1)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: 8.6297 ± 0.0005 Å
• b: 10.2315 ± 0.0004 Å
• c: 16.3301 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1441.86 ± 0.13 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• 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: 0.0585
• Residual factor for significantly intense reflections: 0.0446
• Weighted residual factors for significantly intense reflections: 0.0831
• Weighted residual factors for all reflections included in the refinement: 0.0921
• Goodness-of-fit parameter for all reflections included in the refinement: 1.096
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No