Information card for entry 2005230

Structure parameters

• Chemical name: rel-(1R,4R,7S,10R)-7-tert.-butyl-dimethyl-silyloxy- tetracyclo[5.4.1.0^4,12^.0^10,12^]dodecan-2-one
• Formula: C18 H30 O2 Si
• Calculated formula: C18 H30 O2 Si
• SMILES: [C@@H]12C(=O)C[C@H]3CC[C@]4(CC[C@H](C1)[C@@]234)O[Si](C)(C)C(C)(C)C.[C@H]12C(=O)C[C@@H]3CC[C@@]4(CC[C@@H](C1)[C@]234)O[Si](C)(C)C(C)(C)C
• Title of publication: A <i>cis</i>,<i>trans</i>,<i>cis</i>,<i>cis</i>-[4.5.5.5]Fenestrane Derivative
• Authors of publication: Thommen, M.; Keese, R.; Förtsch, M.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1996
• Journal volume: 52
• Journal issue: 8
• Pages of publication: 2051 - 2053
• a: 11.212 ± 0.002 Å
• b: 8.43 ± 0.0008 Å
• c: 19.384 ± 0.002 Å
• α: 90°
• β: 90.81 ± 0.01°
• γ: 90°
• Cell volume: 1831.9 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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: 0.0718
• Residual factor for significantly intense reflections: 0.0421
• Weighted residual factors for all reflections: 0.1246
• Weighted residual factors for significantly intense reflections: 0.1071
• Goodness-of-fit parameter for all reflections: 1.062
• Goodness-of-fit parameter for significantly intense reflections: 1.094
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No