Information card for entry 2016317

Structure parameters

• Common name: (3aS*,4S*,5S*,9R*,9aS*)-4-(acetyloxy)-9-[(acetyloxy)methyl]-2,2-dimethyl perhydrocycloocta[d][1,3]dioxol-5-yl acetate
• Chemical name: (3aS*,4R*,8S*,9S*,9aS*)-8,9-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@H](OC(=O)C)CCC1)(C)C)C(=O)C.O(C[C@@H]1[C@@H]2OC(O[C@@H]2[C@H](OC(=O)C)[C@@H](OC(=O)C)CCC1)(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: 19.206 ± 0.012 Å
• b: 26.611 ± 0.017 Å
• c: 7.748 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3960 ± 4 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291 ± 2 K
• Number of distinct elements: 3
• Space group number: 56
• Hermann-Mauguin space group symbol: P c c n
• Hall space group symbol: -P 2ab 2ac
• Residual factor for all reflections: 0.0604
• Residual factor for significantly intense reflections: 0.0424
• Weighted residual factors for significantly intense reflections: 0.1036
• Weighted residual factors for all reflections included in the refinement: 0.1109
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKa
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes