Information card for entry 2021482

Structure parameters

• Common name: 1b
• Chemical name: Dimethyl [1-(3,4-dimethoxyphenyl)-1-hydroxyethyl]phosphonate
• Formula: C11 H17 O6 P
• Calculated formula: C11 H17 O6 P
• SMILES: P(=O)(OC)(OC)C(c1ccc(OC)c(OC)c1)O
• 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: 39.464 ± 0.003 Å
• b: 8.5132 ± 0.0004 Å
• c: 8.0044 ± 0.0003 Å
• α: 90°
• β: 100.62 ± 0.005°
• γ: 90°
• Cell volume: 2643.1 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0772
• Residual factor for significantly intense reflections: 0.0474
• Weighted residual factors for significantly intense reflections: 0.1078
• Weighted residual factors for all reflections included in the refinement: 0.1262
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes