Information card for entry 2016318

Structure parameters

• Common name: (3aS,4R,6S,9R,9aS)-4-(acetyloxy)-9-[(acetyloxy)methyl]-2,2-dimethylperhydro cycloocta[d][1,3]dioxol-6-yl acetate
• Chemical name: (3aS,4R,7S,9R,9aS)- 7,9-diacetoxy-2,2-dimethylcyclooctano[d][1,3]dioxan-4-ylmethyl acetate
• Formula: C18 H28 O8
• Calculated formula: C18 H28 O8
• SMILES: O(C[C@@H]1[C@@H]2OC(O[C@@H]2[C@H](OC(=O)C)C[C@@H](OC(=O)C)CC1)(C)C)C(=O)C.O(C[C@H]1[C@H]2OC(O[C@H]2[C@@H](OC(=O)C)C[C@H](OC(=O)C)CC1)(C)C)C(=O)C
• Title of publication: Packing in three cyclooctitol acetates
• Authors of publication: Goverdhan Mehta; Saikat Sen; Kotapalli Pallavi
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 12
• Pages of publication: o726 - o728
• a: 7.7179 ± 0.0016 Å
• b: 11.486 ± 0.002 Å
• c: 11.72 ± 0.002 Å
• α: 76.515 ± 0.004°
• β: 74.547 ± 0.004°
• γ: 85.394 ± 0.004°
• Cell volume: 973.6 ± 0.3 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1205
• Residual factor for significantly intense reflections: 0.0552
• Weighted residual factors for significantly intense reflections: 0.1107
• Weighted residual factors for all reflections included in the refinement: 0.1322
• Goodness-of-fit parameter for all reflections included in the refinement: 0.887
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKa
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes