Information card for entry 7201694

Structure parameters

• Common name: (3aR*,4R*,9R*,9aS*)-9-(hydroxymethyl)-2,2-dimethyl-3a,4,9,9a- tetrahydrocycloocta(d)(1,3)dioxol-4-ol
• Chemical name: (3aR*,4R*,9R*,9aS*)-9-(hydroxymethyl)-2,2-dimethyl- 3a,4,9,9a-tetrahydrocycloocta[d][1,3]dioxol-4-ol
• Formula: C12 H18 O4
• Calculated formula: C12 H18 O4
• SMILES: OC[C@@H]1[C@@H]2OC(O[C@@H]2[C@H](O)C=CC=C1)(C)C.OC[C@H]1[C@H]2OC(O[C@H]2[C@@H](O)C=CC=C1)(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: 7.894 ± 0.002 Å
• b: 21.662 ± 0.006 Å
• c: 7.747 ± 0.002 Å
• α: 90°
• β: 115.645 ± 0.004°
• γ: 90°
• Cell volume: 1194.2 ± 0.5 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291 ± 2 K
• Number of distinct elements: 3
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0404
• Residual factor for significantly intense reflections: 0.0364
• Weighted residual factors for significantly intense reflections: 0.0855
• Weighted residual factors for all reflections included in the refinement: 0.0875
• Goodness-of-fit parameter for all reflections included in the refinement: 1.159
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No