Information card for entry 2208050

Structure parameters

• Chemical name: Diisopropyl (hydroxyphenylmethyl)phosphonate
• Formula: C13 H21 O4 P
• Calculated formula: C13 H21 O4 P
• SMILES: P(=O)(OC(C)C)(OC(C)C)C(O)c1ccccc1
• Title of publication: Diisopropyl (hydroxyphenylmethyl)phosphonate
• Authors of publication: Fang, Hua; Fang, Mei-Juan; Luo, Shu-Na; Huang, Rong-Bin; Zhao, Yu-Fen
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 2
• Pages of publication: o637 - o638
• a: 9.68 ± 0.003 Å
• b: 8.579 ± 0.003 Å
• c: 18.007 ± 0.006 Å
• α: 90°
• β: 100.217 ± 0.006°
• γ: 90°
• Cell volume: 1471.7 ± 0.8 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 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: 0.0747
• Residual factor for significantly intense reflections: 0.0613
• Weighted residual factors for significantly intense reflections: 0.1486
• Weighted residual factors for all reflections included in the refinement: 0.1581
• Goodness-of-fit parameter for all reflections included in the refinement: 1.091
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes