Crystallography Open Database

Information card for entry 2311949

2311948 << 2311949 >> 2311950

Preview

Coordinates	2311949.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	3-Hydroxy-4,5-bis(hydroxymethyl)-2-methylpyridin-1-ium (<i>E</i>)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate monohydrate
Formula	C18 H23 N O8
Calculated formula	C18 H23 N O8
SMILES	[nH+]1cc(c(c(O)c1C)CO)CO.O=C([O-])/C=C/c1cc(OC)c(O)cc1.O
Title of publication	New pharmaceutical salts containing pyridoxine.
Authors of publication	Cvetkovski, Aleksandar; Ferretti, Valeria; Bertolasi, Valerio
Journal of publication	Acta crystallographica. Section C, Structural chemistry
Year of publication	2017
Journal volume	73
Journal issue	Pt 12
Pages of publication	1064 - 1070
a	7.244 ± 0.0003 Å
b	17.1615 ± 0.0005 Å
c	7.2706 ± 0.0002 Å
α	90°
β	98.806 ± 0.002°
γ	90°
Cell volume	893.21 ± 0.05 Å³
Cell temperature	295 K
Ambient diffraction temperature	295 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0508
Residual factor for significantly intense reflections	0.04
Weighted residual factors for significantly intense reflections	0.1031
Weighted residual factors for all reflections included in the refinement	0.1081
Goodness-of-fit parameter for all reflections included in the refinement	1.065
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
246183 (current)	2019-12-26	cif/ Adding structures of 2311948, 2311949 via cif-deposit CGI script.	2311949.cif