Information card for entry 2225151

Structure parameters

• Chemical name: <i>tert</i>-Butyl 2-methyl-2-(4-methylbenzoyl)propanoate
• Formula: C16 H22 O3
• Calculated formula: C16 H22 O3
• SMILES: c1(ccc(cc1)C)C(=O)C(C)(C)C(=O)OC(C)(C)C
• Title of publication: <i>tert</i>-Butyl 2-methyl-2-(4-methylbenzoyl)propanoate
• Authors of publication: Gould, Graham B.; Jackman, Brock G.; Logue, Marshall W.; Luck, Rudy L.; Pignotti, Louis R.; Smith, Adrian R.; White, Nicholas M.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 2
• Pages of publication: o491 - o492
• a: 8.605 ± 0.003 Å
• b: 11.659 ± 0.003 Å
• c: 31.347 ± 0.009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3144.9 ± 1.6 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291 ± 2 K
• Number of distinct elements: 3
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.143
• Residual factor for significantly intense reflections: 0.049
• Weighted residual factors for all reflections included in the refinement: 0.134
• Goodness-of-fit parameter for all reflections included in the refinement: 1.007
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes