Information card for entry 2240624

Structure parameters

• Chemical name: 1-(Diphenylphosphoryl)-3,3-dimethylbutan-2-one
• Formula: C18 H21 O2 P
• Calculated formula: C18 H21 O2 P
• SMILES: P(=O)(CC(=O)C(C)(C)C)(c1ccccc1)c1ccccc1
• Title of publication: Crystal structures of 1-(4-chlorophenyl)-2-(diphenylphosphoryl)ethan-1-one and 1-(diphenylphosphoryl)-3,3-dimethylbutan-2-one
• Authors of publication: Leach, Erin G.; Kulesza, Alyssa A.; Staples, Richard J.; Biros, Shannon M.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 5
• Pages of publication: 523 - 527
• a: 8.3416 ± 0.0002 Å
• b: 10.5161 ± 0.0002 Å
• c: 10.279 ± 0.0002 Å
• α: 90°
• β: 112.212 ± 0.001°
• γ: 90°
• Cell volume: 834.77 ± 0.03 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173.02 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0473
• Residual factor for significantly intense reflections: 0.0417
• Weighted residual factors for significantly intense reflections: 0.1143
• Weighted residual factors for all reflections included in the refinement: 0.1179
• Goodness-of-fit parameter for all reflections included in the refinement: 1.131
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes