Information card for entry 2208523

Structure parameters

• Chemical name: (5RS,6RS)-5,6-Di-tert-butyl-2,2,9,9-tetramethyldecane-3,8-dione
• Formula: C22 H42 O2
• Calculated formula: C22 H42 O2
• SMILES: CC(C(=O)C[C@@H]([C@H](CC(=O)C(C)(C)C)C(C)(C)C)C(C)(C)C)(C)C.CC(C(=O)C[C@H]([C@@H](CC(=O)C(C)(C)C)C(C)(C)C)C(C)(C)C)(C)C
• Title of publication: (5<i>RS</i>,6<i>RS</i>)-5,6-Di-<i>tert</i>-butyl-2,2,9,9-tetramethyldecane-3,8-dione
• Authors of publication: Mlynek, Cornelia; Hopf, Henning; Jones, Peter G.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 4
• Pages of publication: o1483 - o1484
• a: 12.353 ± 0.003 Å
• b: 17.289 ± 0.004 Å
• c: 11.475 ± 0.003 Å
• α: 90°
• β: 117.46 ± 0.02°
• γ: 90°
• Cell volume: 2174.6 ± 1 ų
• Cell temperature: 143 ± 2 K
• Ambient diffraction temperature: 143 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0784
• Residual factor for significantly intense reflections: 0.0518
• Weighted residual factors for significantly intense reflections: 0.1098
• Weighted residual factors for all reflections included in the refinement: 0.1268
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes