Information card for entry 2103554

Structure parameters

• Formula: C15 H22 O9
• Calculated formula: C15 H22 O9
• SMILES: [C@]12([C@H]([C@]3(O[C@@]([C@](O1)(C)OC)([C@@](O2)(O3)C)C(=O)OC)C)C(=O)OC)C.[C@@]12([C@@H]([C@@]3(O[C@]([C@@](O1)(C)OC)([C@](O2)(O3)C)C(=O)OC)C)C(=O)OC)C
• Title of publication: Synthesis and structure of, and bonding in some derivatives of 2,6,9,10-tetraoxatricyclo[3.3.1.1^3,8^]decane
• Authors of publication: Simons, J.; Thomas, H. G.; Hall, S. R.; Raabe, G.
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2001
• Journal volume: 57
• Journal issue: 1
• Pages of publication: 63 - 71
• a: 10.858 ± 0.003 Å
• b: 14.117 ± 0.0008 Å
• c: 11.519 ± 0.004 Å
• α: 90°
• β: 104.508 ± 0.01°
• γ: 90°
• Cell volume: 1709.4 ± 0.8 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.049
• Residual factor for significantly intense reflections: 0.049
• Weighted residual factors for all reflections: 0.064
• Weighted residual factors for all reflections included in the refinement: 0.064
• Goodness-of-fit parameter for all reflections: 1.002
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation wavelength: 1.54179 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes