Crystallography Open Database

Information card for entry 1558873

Preview

Coordinates	1558873.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24 H36 Cl F3 N2 O3
Calculated formula	C24 H36 Cl F3.0009 N2 O3
Title of publication	Aryl urea substituted fatty acids: a new class of protonophoric mitochondrial uncoupler that utilises a synthetic anion transporter
Authors of publication	Rawling, Tristan; MacDermott-Opeskin, Hugo; Roseblade, Ariane; Pazderka, Curtis; Clarke, Callum; Bourget, Kirsi; Wu, Xin; Lewis, William; Noble, Benjamin; Gale, Philip A.; O'Mara, Megan L.; Cranfield, Charles; Murray, Michael
Journal of publication	Chemical Science
Year of publication	2020
a	19.0452 ± 0.0004 Å
b	7.53882 ± 0.00012 Å
c	18.2425 ± 0.0004 Å
α	90°
β	110.706 ± 0.002°
γ	90°
Cell volume	2450.04 ± 0.09 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
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	0.0458
Residual factor for significantly intense reflections	0.0394
Weighted residual factors for significantly intense reflections	0.1019
Weighted residual factors for all reflections included in the refinement	0.1066
Goodness-of-fit parameter for all reflections included in the refinement	1.066
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Diffraction radiation X-ray symbol	K-L~2,3~
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
255463 (current)	2020-08-20	cif/ Adding structures of 1558873, 1558874 via cif-deposit CGI script.	1558873.cif