Crystallography Open Database

Information card for entry 7240594

Preview

Coordinates	7240594.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	6-ethyl-4-hydroxy-2-(3-methyl-5-oxo-2,5-dihydro-1H-pyrazol-1-yl)pyrimidin-1-ium
Formula	C10 H15 Cl N4 O3
Calculated formula	C10 H15 Cl N4 O3
Title of publication	Pyrazolyl-pyrimidones inhibit the function of human solute carrier protein SLC11A2 (hDMT1) by metal chelation
Authors of publication	Poirier, Marion; Pujol-Giménez, Jonai; Manatschal, Cristina; Bühlmann, Sven; Embaby, Ahmed; Javor, Sacha; Hediger, Matthias A.; Reymond, Jean-Louis
Journal of publication	RSC Medicinal Chemistry
Year of publication	2020
a	8.66205 ± 0.00005 Å
b	14.39226 ± 0.00006 Å
c	9.94738 ± 0.00004 Å
α	90°
β	90.8062 ± 0.0004°
γ	90°
Cell volume	1239.98 ± 0.01 Å³
Cell temperature	173.01 ± 0.1 K
Ambient diffraction temperature	173.01 ± 0.1 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0258
Residual factor for significantly intense reflections	0.0242
Weighted residual factors for significantly intense reflections	0.0589
Weighted residual factors for all reflections included in the refinement	0.0604
Goodness-of-fit parameter for all reflections included in the refinement	1.069
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
252561 (current)	2020-06-03	cif/ Adding structures of 7240592, 7240593, 7240594 via cif-deposit CGI script.	7240594.cif