Information card for entry 2103555

Structure parameters

• Formula: C13 H20 O7
• Calculated formula: C13 H20 O7
• SMILES: [C@]12([C@H]([C@]3(O[C@@]([C@@H](O1)C)([C@@](O2)(O3)C)CO)C)C(=O)OC)C.[C@@]12([C@@H]([C@@]3(O[C@]([C@H](O1)C)([C@](O2)(O3)C)CO)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: 11.498 ± 0.003 Å
• b: 8.4175 ± 0.0008 Å
• c: 15.632 ± 0.004 Å
• α: 90°
• β: 111.47 ± 0.01°
• γ: 90°
• Cell volume: 1408 ± 0.5 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.063
• Residual factor for significantly intense reflections: 0.063
• 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: 1.001
• Goodness-of-fit parameter for all reflections included in the refinement: 1.001
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes