Information card for entry 1546772

Structure parameters

• Chemical name: Dimethyl (7-hydroxy-4-methyl-2-oxo-2<i>H</i>-chromen-3-yl)phosphonate
• Formula: C12 H13 O6 P
• Calculated formula: C12 H13 O6 P
• SMILES: P(=O)(OC)(OC)c1c(=O)oc2c(c1C)ccc(O)c2
• Title of publication: Dimethyl (7-hydroxy-4-methyl-2-oxo-2<i>H</i>-chromen-3-yl)phosphonate
• Authors of publication: Li, Yunfei; Xiao, Yongmei; Zhang, Xinchi; Yang, Liangru; Yuan, Jinwei; Mao, Pu
• Journal of publication: IUCrData
• Year of publication: 2017
• Journal volume: 2
• Journal issue: 8
• Pages of publication: x171119
• a: 9.9684 ± 0.0007 Å
• b: 7.8695 ± 0.0006 Å
• c: 16.6927 ± 0.001 Å
• α: 90°
• β: 106.097 ± 0.007°
• γ: 90°
• Cell volume: 1258.14 ± 0.16 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: 0.1238
• Residual factor for significantly intense reflections: 0.0578
• Weighted residual factors for significantly intense reflections: 0.1372
• Weighted residual factors for all reflections included in the refinement: 0.1725
• Goodness-of-fit parameter for all reflections included in the refinement: 1.011
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes