Information card for entry 2006013

Structure parameters

• Formula: C20 H23 Cl O6 Si
• Calculated formula: C20 H23 Cl O6 Si
• SMILES: Cl[C@@]12[C@@](OC(=O)C)(CC(=C[C@@H]1OC)O[Si](C)(C)C)C(=O)c1c(C2=O)cccc1
• Title of publication: (1α,4aβ,9aβ)-4a-Acetoxy-9a-chloro-1-methoxy-3-trimethylsiloxy-1,4,4a,9,9a,10-hexahydroanthracene-9,10-dione
• Authors of publication: White, J. M.; Riches, A. G.; Cameron, D. W.; Griffiths, P. G.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1997
• Journal volume: 53
• Journal issue: 3
• Pages of publication: 386 - 387
• a: 8.137 ± 0.002 Å
• b: 12.363 ± 0.002 Å
• c: 10.537 ± 0.002 Å
• α: 90 ± 0.02°
• β: 98.77 ± 0.02°
• γ: 90 ± 0.02°
• Cell volume: 1047.6 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0438
• Residual factor for significantly intense reflections: 0.0397
• Weighted residual factors for all reflections: 0.1046
• Weighted residual factors for significantly intense reflections: 0.0977
• Goodness-of-fit parameter for all reflections: 1.235
• Goodness-of-fit parameter for significantly intense reflections: 1.196
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα(Nifiltered)
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes