Crystallography Open Database

Information card for entry 1546772

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Structure parameters

Chemical name	Dimethyl (7-hydroxy-4-methyl-2-oxo-2<i>H</i>-chromen-3-yl)phosphonate
Formula	C12 H13 O6 P
Calculated formula	C12 H13 O6 P
SMILES	P(=O)(OC)(OC)c1c(=O)oc2c(c1C)ccc(O)c2
Title of publication	Dimethyl (7-hydroxy-4-methyl-2-oxo-2<i>H</i>-chromen-3-yl)phosphonate
Authors of publication	Li, Yunfei; Xiao, Yongmei; Zhang, Xinchi; Yang, Liangru; Yuan, Jinwei; Mao, Pu
Journal of publication	IUCrData
Year of publication	2017
Journal volume	2
Journal issue	8
Pages of publication	x171119
a	9.9684 ± 0.0007 Å
b	7.8695 ± 0.0006 Å
c	16.6927 ± 0.001 Å
α	90°
β	106.097 ± 0.007°
γ	90°
Cell volume	1258.14 ± 0.16 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1238
Residual factor for significantly intense reflections	0.0578
Weighted residual factors for significantly intense reflections	0.1372
Weighted residual factors for all reflections included in the refinement	0.1725
Goodness-of-fit parameter for all reflections included in the refinement	1.011
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	Yes

Version history

Revision	Date	Message	Files
199673 (current)	2017-08-09	cif/ hkl/ Adding structures of 1546772 via cif-deposit CGI script.	1546772.cif 1546772.hkl