Information card for entry 2240623

Structure parameters

• Chemical name: 1-(4-Chlorophenyl)-2-(diphenylphosphoryl)ethan-1-one
• Formula: C20 H16 Cl O2 P
• Calculated formula: C20 H16 Cl O2 P
• SMILES: Clc1ccc(C(=O)CP(=O)(c2ccccc2)c2ccccc2)cc1
• 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: 11.738 ± 0.0002 Å
• b: 14.4453 ± 0.0003 Å
• c: 19.9515 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3382.96 ± 0.1 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 172.99 K
• Number of distinct elements: 5
• 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: 0.0379
• Residual factor for significantly intense reflections: 0.0322
• Weighted residual factors for significantly intense reflections: 0.0856
• Weighted residual factors for all reflections included in the refinement: 0.0894
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes