Crystallography Open Database

Information card for entry 7240892

Preview

Coordinates	7240892.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	40
Chemical name	5-((4-((1r,4r)-4-hydroxy-4-(2-(trifluoromethyl)phenyl)cyclohexyl)piperazin-1-yl)methyl)pyridin-2(1H)-one
Formula	C29 H39 F6 N3 O5
Calculated formula	C29 H39 F6 N3 O5
SMILES	FC(F)(F)c1c(C2(O)CCC([NH+]3CCN(CC3)Cc3c[nH]c(=O)cc3)CC2)cccc1.[O-]C(=O)C(F)(F)F.O(CC)CC
Title of publication	Natural product inspired optimization of a selective TRPV6 calcium channel inhibitor
Authors of publication	Cunha, Micael Rodrigues; Bhardwaj, Rajesh; Carrel, Aline Lucie; Lindinger, Sonja; Romanin, Christoph; Parise-Filho, Roberto; Hediger, Matthias A.; Reymond, Jean-Louis
Journal of publication	RSC Medicinal Chemistry
Year of publication	2020
a	15.6425 ± 0.0003 Å
b	12.7231 ± 0.0002 Å
c	16.3931 ± 0.0003 Å
α	90°
β	106.097 ± 0.002°
γ	90°
Cell volume	3134.66 ± 0.1 Å³
Cell temperature	172.98 ± 0.1 K
Ambient diffraction temperature	172.98 ± 0.1 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0897
Residual factor for significantly intense reflections	0.0759
Weighted residual factors for significantly intense reflections	0.2374
Weighted residual factors for all reflections included in the refinement	0.2551
Goodness-of-fit parameter for all reflections included in the refinement	1.051
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
254380 (current)	2020-07-18	cif/ Adding structures of 7240889, 7240890, 7240891, 7240892, 7240893 via cif-deposit CGI script.	7240892.cif