Information card for entry 2021477

Structure parameters

• Common name: 3c
• Chemical name: Dibenzyl [hydroxy(4-methylphenyl)methyl]phosphonate
• Formula: C22 H23 O4 P
• Calculated formula: C22 H23 O4 P
• SMILES: P(=O)(OCc1ccccc1)(OCc1ccccc1)C(O)c1ccc(cc1)C
• 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: 16.7332 ± 0.0008 Å
• b: 8.2012 ± 0.0003 Å
• c: 28.0902 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3854.9 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0938
• Residual factor for significantly intense reflections: 0.0556
• Weighted residual factors for significantly intense reflections: 0.1275
• Weighted residual factors for all reflections included in the refinement: 0.1501
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes