Information card for entry 2016316

Structure parameters

• Common name: (1R*,2S*,3S*,8S*)-2,3-di(acetyloxy)-8-[(acetyloxy)methyl]cyclooctyl acetate
• Chemical name: (1S*,2R*,3S*,4S*)-2,3,4-triacetoxycyclooctan-1-ylmethyl acetate
• Formula: C17 H26 O8
• Calculated formula: C17 H26 O8
• SMILES: O(C[C@H]1[C@@H](OC(=O)C)[C@@H](OC(=O)C)[C@@H](OC(=O)C)CCCC1)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: 9.1632 ± 0.0009 Å
• b: 9.2131 ± 0.0009 Å
• c: 11.5904 ± 0.0011 Å
• α: 94.709 ± 0.002°
• β: 92.486 ± 0.002°
• γ: 102.912 ± 0.002°
• Cell volume: 948.6 ± 0.16 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0569
• Residual factor for significantly intense reflections: 0.048
• Weighted residual factors for significantly intense reflections: 0.13
• Weighted residual factors for all reflections included in the refinement: 0.1358
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKa
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes