Information card for entry 7201695

Structure parameters

• Common name: (3aS*,4S*,9S*,9aR*)-9-(hydroxymethyl)-2,2-dimethyl- 3a,4,7,8,9,9a-hexahydro-cycloocta(d)(1,3)dioxol-4-ol
• Chemical name: (3aS*,4S*,9S*,9aR*)-9-(hydroxymethyl)-2,2-dimethyl-3a,4,7,8,9,9a-hexahydro- cycloocta[d][1,3]dioxol-4-ol
• Formula: C12 H20 O4
• Calculated formula: C12 H20 O4
• SMILES: O[C@@H]1[C@@H]2OC(O[C@@H]2[C@@H](CCC=C1)CO)(C)C.O[C@H]1[C@H]2OC(O[C@H]2[C@H](CCC=C1)CO)(C)C
• Title of publication: Understanding the self-assembling process in crystalline cyclooctitols: an insight into the conformational flexibility of medium-sized rings
• Authors of publication: Mehta, Goverdhan; Sen, Saikat; Pallavi, Kotapalli
• Journal of publication: CrystEngComm
• Year of publication: 2008
• Journal volume: 10
• Journal issue: 5
• Pages of publication: 534
• a: 8.8996 ± 0.0016 Å
• b: 14.342 ± 0.003 Å
• c: 19.65 ± 0.004 Å
• α: 90°
• β: 102.262 ± 0.003°
• γ: 90°
• Cell volume: 2450.9 ± 0.8 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0775
• Residual factor for significantly intense reflections: 0.0514
• Weighted residual factors for significantly intense reflections: 0.1025
• Weighted residual factors for all reflections included in the refinement: 0.1101
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKa
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No