Information card for entry 2209510

Structure parameters

• Chemical name: Di-tert-butyl 4-oxocyclohexane-1,1-dicarboxylate
• Formula: C16 H26 O5
• Calculated formula: C16 H26 O5
• SMILES: O=C1CCC(CC1)(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
• Title of publication: Di-<i>tert</i>-butyl 4-oxocyclohexane-1,1-dicarboxylate
• Authors of publication: Thalji, Reema K.; McLaughlin, Mark L.; Watkins, Steven F.; Fronczek, Frank R.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 7
• Pages of publication: o2584 - o2585
• a: 6.3412 ± 0.0003 Å
• b: 16.186 ± 0.002 Å
• c: 17.211 ± 0.002 Å
• α: 90°
• β: 99.096 ± 0.006°
• γ: 90°
• Cell volume: 1744.3 ± 0.3 ų
• Cell temperature: 190 K
• Ambient diffraction temperature: 190 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: 0.139
• Residual factor for significantly intense reflections: 0.056
• Weighted residual factors for significantly intense reflections: 0.121
• Weighted residual factors for all reflections included in the refinement: 0.15
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes