Information card for entry 2006065

Structure parameters

• Chemical name: 2-Diphenylphosphinoyl-1,3-dioxane ?
• Formula: C16 H17 O3 P
• Calculated formula: C16 H17 O3 P
• SMILES: O1C(OCCC1)P(=O)(c1ccccc1)c1ccccc1
• Title of publication: 2-(Diphenylphosphinoyl)-1,3-dioxane
• Authors of publication: Majzner, W. R.; Wieczorek, M. W.; Mikołajczyk, M.; Graczyk, P. P.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1997
• Journal volume: 53
• Journal issue: 4
• Pages of publication: 467 - 469
• a: 9.0191 ± 0.0009 Å
• b: 10.715 ± 0.002 Å
• c: 15.374 ± 0.002 Å
• α: 90°
• β: 94.382 ± 0.01°
• γ: 90°
• Cell volume: 1481.4 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 1 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0859
• Residual factor for significantly intense reflections: 0.0564
• Weighted residual factors for all reflections: 0.156
• Weighted residual factors for significantly intense reflections: 0.1362
• Goodness-of-fit parameter for all reflections: 1.067
• Goodness-of-fit parameter for significantly intense reflections: 1.135
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No