Information card for entry 2006402

Structure parameters

• Chemical name: (1RS,3SR,4RS,5RS,7SR,9SR)-4,7-diacetyl-9-hydroxy-1,3,5,9-tetramethyl -2,6,8-trioxatricyclo[3.2.1.1^3,7^]nonane
• Formula: C14 H20 O6
• Calculated formula: C14 H20 O6
• SMILES: CC(=O)[C@@H]1[C@]2(C)O[C@@]3([C@@]([C@@]1(C)O[C@@]3(O2)C)(C)O)C(=O)C.CC(=O)[C@H]1[C@@]2(C)O[C@]3([C@]([C@]1(C)O[C@]3(O2)C)(C)O)C(=O)C
• Title of publication: (1<i>RS</i>,3<i>SR</i>,4<i>RS</i>,5<i>RS</i>,7<i>SR</i>,9<i>SR</i>)-4,7-Diacetyl-9-hydroxy-1,3,5,9-tetramethyl-2,6,8-trioxatricyclo[3.2.1.1^3,7^]nonane: a Tricyclic System Formed Under Cathodic Conditions
• Authors of publication: Raabe, Gerhard; Hall, Sydney R.; .; Thomas, Hans Günter; .; Wellen, Ulrich; .; Simons, Josef; .
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1997
• Journal volume: 53
• Journal issue: 8
• Pages of publication: 1107 - 1111
• a: 8.676 ± 0.001 Å
• b: 44.948 ± 0.002 Å
• c: 22.143 ± 0.002 Å
• α: 90°
• β: 99.369 ± 0.005°
• γ: 90°
• Cell volume: 8519.9 ± 1.3 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: 0.105
• Residual factor for significantly intense reflections: 0.059
• Weighted residual factors for all reflections: 0.074
• Weighted residual factors for significantly intense reflections: 0.067
• Goodness-of-fit parameter for all reflections: 1.986
• Goodness-of-fit parameter for significantly intense reflections: 2.529
• Diffraction radiation wavelength: 1.54179 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No