Crystallography Open Database

Information card for entry 7156467

Preview

Coordinates	7156467.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	5-(diethoxyphosphoryl)isoxazole-3-carboxylic acid
Formula	C8 H12 N O6 P
Calculated formula	C8 H12 N O6 P
Title of publication	Regioselective synthesis of isoxazole and 1,2,4-oxadiazole-derived phosphonates via [3 + 2] cycloaddition.
Authors of publication	Chalyk, Bohdan A.; Sosedko, Alona S.; Volochnyuk, Dmitriy M.; Tolmachev, Andrey A.; Gavrilenko, Konstantin S.; Liashuk, Oleksandr S.; Grygorenko, Oleksandr O.
Journal of publication	Organic & biomolecular chemistry
Year of publication	2018
Journal volume	16
Journal issue	47
Pages of publication	9152 - 9164
a	8.2532 ± 0.0008 Å
b	11.5789 ± 0.0013 Å
c	13.3091 ± 0.0016 Å
α	76.209 ± 0.01°
β	88.157 ± 0.009°
γ	74.094 ± 0.009°
Cell volume	1187.2 ± 0.2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1456
Residual factor for significantly intense reflections	0.0581
Weighted residual factors for significantly intense reflections	0.1181
Weighted residual factors for all reflections included in the refinement	0.1483
Goodness-of-fit parameter for all reflections included in the refinement	0.879
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
230761 (current)	2019-11-17	cif/ Updating files of 7156467 Original log message: Adding full bibliography for 7156467.cif.	7156467.cif
211270	2018-10-02	cif/ Adding structures of 7156467 via cif-deposit CGI script.	7156467.cif