Information card for entry 2103553

Structure parameters

• Formula: C14 H19 Cl O8
• Calculated formula: C14 H19 Cl O8
• SMILES: Cl[C@@]1(O[C@@]2(O[C@]3(O[C@](O[C@@]13C(=O)OC)([C@@H]2C(=O)OC)C)C)C)C.Cl[C@]1(O[C@]2(O[C@@]3(O[C@@](O[C@]13C(=O)OC)([C@H]2C(=O)OC)C)C)C)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: 8.117 ± 0.001 Å
• b: 8.5598 ± 0.0007 Å
• c: 23.786 ± 0.003 Å
• α: 90°
• β: 98.19 ± 0.05°
• γ: 90°
• Cell volume: 1635.8 ± 0.4 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 4
• 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: 0.058
• Residual factor for significantly intense reflections: 0.058
• Weighted residual factors for all reflections: 0.091
• Weighted residual factors for all reflections included in the refinement: 0.091
• Goodness-of-fit parameter for all reflections: 1.031
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes