Information card for entry 2008186

Structure parameters

• Chemical name: (+)-(1R,5S,6R)-1-[3-(9,9-Dimethyl-4,4-dioxo-4λ^6^-thiatricyclo[6.1.1.0^2,6^]- dec-2-en-5-yl)-2-tert-butyldimethylsilyloxy-4,6-dimethoxy-phenyl]-3-methyl- butan-1-one
• Formula: C32.5 H52 O6.5 S Si
• Calculated formula: C32.5 H52 O6.5 S Si
• SMILES: c1(c(c(cc(c1[C@H]1S(=O)(=O)C=C2[C@H]3C([C@H](C3)C[C@H]12)(C)C)OC)OC)C(=O)CC(C)C)O[Si](C)(C)C(C)(C)C.COC(C)(C)C
• Title of publication: (+)-(1<i>R</i>,5<i>S</i>,6<i>R</i>)-1-[3-(9,9-Dimethyl-4,4-dioxo-4λ^6^-thiatricyclo[6.1.1.0^2,6^]dec-2-en-5-yl)-2-<i>tert</i>-butyldimethylsilyloxy-4,6-dimethoxyphenyl]-3-methylbutan-1-one methyl <i>tert</i>-butyl ethersolvate at 133K
• Authors of publication: Bats, Jan W.; Berger, Bernd; Gerlach, Matthias; Reggelin, Michael
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1999
• Journal volume: 55
• Journal issue: 2
• Pages of publication: IUC9900002
• a: 13.129 ± 0.003 Å
• b: 19.201 ± 0.004 Å
• c: 27.672 ± 0.006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6976 ± 3 ų
• Cell temperature: 133 ± 2 K
• Ambient diffraction temperature: 133 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.103
• Residual factor for significantly intense reflections: 0.061
• Weighted residual factors for all reflections included in the refinement: 0.114
• Goodness-of-fit parameter for all reflections included in the refinement: 1.096
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No