Crystallography Open Database

Information card for entry 2021483

2021482 << 2021483 >> 2021484

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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 Å³
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 F_obs	No

Version history

Revision	Date	Message	Files
301801 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 2/02 Each referenced PubChem compound corresponds to the full crystal structure.	2021483.cif
213617	2019-02-13	cif/ hkl/ Adding structures of 2021477, 2021478, 2021479, 2021480, 2021481, 2021482, 2021483 via cif-deposit CGI script.	2021483.cif