Information card for entry 2237494

Structure parameters

• Chemical name: (±)-(4a<i>R</i>,5<i>R</i>,8<i>S</i>,8a<i>R</i>)-8-(<i>tert</i>-Butyldimethylsilyloxy)-2,5,8a-trimethyl-4a,5,8,8a-tetrahydronaphthalene-1,4-dione
• Formula: C19 H30 O3 Si
• Calculated formula: C19 H30 O3 Si
• SMILES: [Si](O[C@H]1[C@@]2([C@H]([C@H](C=C1)C)C(=O)C=C(C2=O)C)C)(C(C)(C)C)(C)C.[Si](O[C@@H]1[C@]2([C@@H]([C@@H](C=C1)C)C(=O)C=C(C2=O)C)C)(C(C)(C)C)(C)C
• Title of publication: (±)-(4a<i>R</i>,5<i>R</i>,8<i>S</i>,8a<i>R</i>)-8-(<i>tert</i>-Butyldimethylsilyloxy)-2,5,8a-trimethyl-4a,5,8,8a-tetrahydronaphthalene-1,4-dione
• Authors of publication: Delling, Felix N.; Zukerman-Schpector, Julio; Brocksom, Timothy J.; Brocksom, Ursula; Finelli, Fernanda G.; Tiekink, Edward R. T.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 3
• Pages of publication: o325
• a: 15.325 ± 0.002 Å
• b: 7.1744 ± 0.0009 Å
• c: 17.965 ± 0.002 Å
• α: 90°
• β: 93.577 ± 0.009°
• γ: 90°
• Cell volume: 1971.4 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 13
• Hermann-Mauguin space group symbol: P 1 2/c 1
• Hall space group symbol: -P 2yc
• Residual factor for all reflections: 0.2472
• Residual factor for significantly intense reflections: 0.0621
• Weighted residual factors for significantly intense reflections: 0.1182
• Weighted residual factors for all reflections included in the refinement: 0.1653
• Goodness-of-fit parameter for all reflections included in the refinement: 0.925
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes