Information card for entry 2225152

Structure parameters

• Chemical name: <i>tert</i>-Butyl 2-(4-chlorobenzoyl)-2-methylpropanoate
• Formula: C15 H19 Cl O3
• Calculated formula: C15 H19 Cl O3
• SMILES: Clc1ccc(cc1)C(=O)C(C)(C)C(=O)OC(C)(C)C
• Title of publication: <i>tert</i>-Butyl 2-(4-chlorobenzoyl)-2-methylpropanoate
• Authors of publication: Crosse, Chelsey M.; Kelly, Emily C.; Logue, Marshall W.; Luck, Rudy L.; Maass, John S.; Mehne, Katlyn C.; Pignotti, Louis R.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 2
• Pages of publication: o493 - o494
• a: 8.601 ± 0.003 Å
• b: 9.214 ± 0.002 Å
• c: 11.033 ± 0.002 Å
• α: 72.67 ± 0.02°
• β: 74.62 ± 0.02°
• γ: 74.02 ± 0.03°
• Cell volume: 786.3 ± 0.4 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.116
• Residual factor for significantly intense reflections: 0.047
• Weighted residual factors for all reflections included in the refinement: 0.125
• Goodness-of-fit parameter for all reflections included in the refinement: 1.005
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes