Crystallography Open Database

Information card for entry 7240890

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Coordinates	7240890.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	19
Chemical name	5-(4-((1s,4s)-4-(tert-butyl)cyclohexyl)piperazine-1-carbonyl)pyridin-2(1H)-one
Formula	C22 H35.31 F3 N3 O5.65
Calculated formula	C22 H35.306 F3 N3 O5.653
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	17.4137 ± 0.0001 Å
b	8.1451 ± 0.0001 Å
c	33.6364 ± 0.0002 Å
α	90°
β	90.413 ± 0.001°
γ	90°
Cell volume	4770.74 ± 0.07 Å³
Cell temperature	173.01 ± 0.1 K
Ambient diffraction temperature	173.01 ± 0.1 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	I 1 2/a 1
Hall space group symbol	-I 2ya
Residual factor for all reflections	0.0391
Residual factor for significantly intense reflections	0.0362
Weighted residual factors for significantly intense reflections	0.095
Weighted residual factors for all reflections included in the refinement	0.0974
Goodness-of-fit parameter for all reflections included in the refinement	1.049
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.	7240890.cif