Crystallography Open Database

Information card for entry 7240889

Preview

Coordinates	7240889.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	31
Chemical name	5-((4-((1s,4s)-4-(3-(trifluoromethyl)phenyl)cyclohexyl)piperazin-1-yl)methyl)pyridin-2(1H)-one
Formula	C27 H30 F9 N3 O5
Calculated formula	C27 H30 F9 N3 O5
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	8.23301 ± 0.00006 Å
b	13.02347 ± 0.00014 Å
c	13.57687 ± 0.00016 Å
α	98.1817 ± 0.0009°
β	92.5946 ± 0.0008°
γ	103.539 ± 0.0008°
Cell volume	1396.21 ± 0.03 Å³
Cell temperature	173 ± 0.1 K
Ambient diffraction temperature	173 ± 0.1 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0544
Residual factor for significantly intense reflections	0.0516
Weighted residual factors for significantly intense reflections	0.1368
Weighted residual factors for all reflections included in the refinement	0.1392
Goodness-of-fit parameter for all reflections included in the refinement	1.056
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
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.	7240889.cif