Crystallography Open Database

Information card for entry 7240592

Preview

Coordinates	7240592.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	6-methyl-2-(3-methyl-4,5,6,7-tetrahydro-2H-indazol-2-yl)pyrimidin-4(3H)-one
Formula	C13 H16 N4 O
Calculated formula	C13 H16 N4 O
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	8.164 ± 0.0003 Å
b	8.5511 ± 0.0004 Å
c	19.877 ± 0.0007 Å
α	93.396 ± 0.003°
β	99.154 ± 0.003°
γ	117.195 ± 0.004°
Cell volume	1204.69 ± 0.1 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 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	0.0726
Residual factor for significantly intense reflections	0.0484
Weighted residual factors for significantly intense reflections	0.1063
Weighted residual factors for all reflections included in the refinement	0.1186
Goodness-of-fit parameter for all reflections included in the refinement	1.013
Diffraction radiation probe	x-ray
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
252561 (current)	2020-06-03	cif/ Adding structures of 7240592, 7240593, 7240594 via cif-deposit CGI script.	7240592.cif