Information card for entry 2207070

Structure parameters

• Common name: butyrophenone derivative
• Chemical name: 4-tert-Butyl-γ-chlorobutyrophenone
• Formula: C14 H19 Cl O
• Calculated formula: C14 H19 Cl O
• SMILES: ClCCCC(=O)c1ccc(cc1)C(C)(C)C
• Title of publication: 4-<i>tert</i>-Butyl-γ-chlorobutyrophenone
• Authors of publication: Anilkumar, H. G.; Vijay, T.; Yathirajan, H. S.; Narasimhamurthy, T.; Rathore, R. S.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 10
• Pages of publication: o3332 - o3333
• a: 8.247 ± 0.001 Å
• b: 7.242 ± 0.001 Å
• c: 11.414 ± 0.002 Å
• α: 90°
• β: 99.548 ± 0.003°
• γ: 90°
• Cell volume: 672.25 ± 0.17 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 11
• Hermann-Mauguin space group symbol: P 1 21/m 1
• Hall space group symbol: -P 2yb
• Residual factor for all reflections: 0.0977
• Residual factor for significantly intense reflections: 0.0651
• Weighted residual factors for significantly intense reflections: 0.1278
• Weighted residual factors for all reflections included in the refinement: 0.1402
• Goodness-of-fit parameter for all reflections included in the refinement: 1.158
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes