Crystallography Open Database

Information card for entry 7240891

Preview

Coordinates	7240891.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	cis-22a
Chemical name	1-(pyridin-3-yl)-4-((1s,4s)-4-(m-tolyl)cyclohexyl)piperazine
Formula	C22 H29 N3
Calculated formula	C22 H29 N3
SMILES	N1(C2CCC(c3cccc(c3)C)CC2)CCN(c2cccnc2)CC1
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	7.2232 ± 0.0003 Å
b	8.9059 ± 0.0004 Å
c	15.2815 ± 0.0006 Å
α	96.464 ± 0.003°
β	95.779 ± 0.003°
γ	99.987 ± 0.004°
Cell volume	954.71 ± 0.07 Å³
Cell temperature	173 ± 0.1 K
Ambient diffraction temperature	173 ± 0.1 K
Number of distinct elements	3
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0656
Residual factor for significantly intense reflections	0.0504
Weighted residual factors for significantly intense reflections	0.1229
Weighted residual factors for all reflections included in the refinement	0.1388
Goodness-of-fit parameter for all reflections included in the refinement	1.041
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
254380 (current)	2020-07-18	cif/ Adding structures of 7240889, 7240890, 7240891, 7240892, 7240893 via cif-deposit CGI script.	7240891.cif