Crystallography Open Database

Information card for entry 7240893

Preview

Coordinates	7240893.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	9
Chemical name	2-methoxy-4-((4-((1s,4s)-4-phenylcyclohexyl)piperazin-1-yl)methyl)phenol
Formula	C28 H34 F6 N2 O6
Calculated formula	C28 H34 F6 N2 O6
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	12.1802 ± 0.0001 Å
b	16.4503 ± 0.0001 Å
c	14.0829 ± 0.0001 Å
α	90°
β	93.256 ± 0.001°
γ	90°
Cell volume	2817.21 ± 0.04 Å³
Cell temperature	173 ± 0.1 K
Ambient diffraction temperature	173 ± 0.1 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0448
Residual factor for significantly intense reflections	0.0424
Weighted residual factors for significantly intense reflections	0.1173
Weighted residual factors for all reflections included in the refinement	0.1192
Goodness-of-fit parameter for all reflections included in the refinement	1.044
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.	7240893.cif