Information card for entry 2021483

Structure parameters

• Chemical name: Dimethyl (1-hydroxy-1-phenylethyl)phosphonate
• Formula: C9 H13 O4 P
• Calculated formula: C9 H13 O4 P
• SMILES: P(=O)(OC)(OC)C(O)c1ccccc1
• Title of publication: The typical crystal structures of a few representative α-aryl-α-hydroxyphosphonates
• Authors of publication: Rádai, Zita; Kiss, Nóra Zsuzsa; Czugler, Mátyás; Karaghiosoff, Konstantin; Keglevich, György
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2019
• Journal volume: 75
• Journal issue: 3
• a: 8.4039 ± 0.0005 Å
• b: 7.7007 ± 0.0003 Å
• c: 16.6012 ± 0.0007 Å
• α: 90°
• β: 99.149 ± 0.004°
• γ: 90°
• Cell volume: 1060.69 ± 0.09 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0544
• Residual factor for significantly intense reflections: 0.0379
• Weighted residual factors for significantly intense reflections: 0.0967
• Weighted residual factors for all reflections included in the refinement: 0.1078
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No