Crystallography Open Database

Information card for entry 7240593

Preview

Coordinates	7240593.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	2-(3-ethyl-4,5,6,7-tetrahydro-2H-indazol-2-yl)-6-methylpyrimidin-4(3H)-one
Formula	C14 H18 N4 O
Calculated formula	C14 H18 N4 O
SMILES	c1(=O)cc(C)nc([nH]1)n1c(c2c(CCCC2)n1)CC
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	18.8002 ± 0.0002 Å
b	9.6241 ± 0.0001 Å
c	14.373 ± 0.0002 Å
α	90°
β	90°
γ	90°
Cell volume	2600.58 ± 0.05 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	4
Space group number	60
Hermann-Mauguin space group symbol	P b c n
Hall space group symbol	-P 2n 2ab
Residual factor for all reflections	0.044
Residual factor for significantly intense reflections	0.0355
Weighted residual factors for significantly intense reflections	0.0871
Weighted residual factors for all reflections included in the refinement	0.0938
Goodness-of-fit parameter for all reflections included in the refinement	1.043
Diffraction radiation probe	x-ray
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
252561 (current)	2020-06-03	cif/ Adding structures of 7240592, 7240593, 7240594 via cif-deposit CGI script.	7240593.cif