Information card for entry 2234976

Structure parameters

• Chemical name: 7-[(5,5-Dimethyl-2-oxido-1,3,2-dioxaphosphinan-2-yl)oxy]-4-methyl-2<i>H</i>- chromen-2-one
• Formula: C15 H17 O6 P
• Calculated formula: C15 H17 O6 P
• SMILES: P1(=O)(OCC(CO1)(C)C)Oc1ccc2c(c1)oc(=O)cc2C
• Title of publication: 7-[(5,5-Dimethyl-2-oxido-1,3,2-dioxaphosphinan-2-yl)oxy]-4-methyl-2<i>H</i>-chromen-2-one
• Authors of publication: Zhao, Yan-Ru; Hou, Xu-Feng; Xu, Zhi-Hong
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 6
• Pages of publication: o1924
• a: 7.309 ± 0.004 Å
• b: 17.01 ± 0.009 Å
• c: 25.507 ± 0.013 Å
• α: 90°
• β: 102.596 ± 0.017°
• γ: 90°
• Cell volume: 3095 ± 3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1316
• Residual factor for significantly intense reflections: 0.0523
• Weighted residual factors for significantly intense reflections: 0.1038
• Weighted residual factors for all reflections included in the refinement: 0.1339
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes