Crystallography Open Database

Information card for entry 2311948

2311947 << 2311948 >> 2311949

Preview

Coordinates	2311948.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	3-Hydroxy-4,5-bis(hydroxymethyl)-2-methylpyridin-1-ium 4-hydroxy-3,5-dimethoxybenzoate monohydrate
Formula	C17 H21 N O8
Calculated formula	C17 H21 N O8
SMILES	[nH+]1cc(c(c(O)c1C)CO)CO.[O-]C(=O)c1cc(OC)c(O)c(OC)c1
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	6.9085 ± 0.0002 Å
b	8.4524 ± 0.0002 Å
c	17.9702 ± 0.0005 Å
α	101.801 ± 0.0016°
β	92.711 ± 0.0016°
γ	109.829 ± 0.0014°
Cell volume	958.47 ± 0.05 Å³
Cell temperature	295 K
Ambient diffraction temperature	295 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0729
Residual factor for significantly intense reflections	0.0526
Weighted residual factors for significantly intense reflections	0.1536
Weighted residual factors for all reflections included in the refinement	0.1674
Goodness-of-fit parameter for all reflections included in the refinement	1.055
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.	2311948.cif