Crystallography Open Database

Information card for entry 7241423

Preview

Coordinates	7241423.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	3-(2-Fluoroethyl)-1-(4-(methylsulfonyl)phenyl)-5-phenyl-1H-pyrazole
Formula	C18 H17 F N2 O2 S
Calculated formula	C18 H17 F N2 O2 S
Title of publication	Deuteration versus ethylation ‒ strategies to improve the metabolic fate of an 18F-labeled celecoxib derivative
Authors of publication	Laube, Markus; Gassner, Cemena; Neuber, Christin; Wodtke, Robert; Ullrich, Martin; Haase-Kohn, Cathleen; Löser, Reik; Köckerling, Martin; Kopka, Klaus; Kniess, Torsten; Hey-Hawkins, Evamarie; Pietzsch, Jens
Journal of publication	RSC Advances
Year of publication	2020
Journal volume	10
Journal issue	63
Pages of publication	38601 - 38611
a	11.2831 ± 0.0003 Å
b	11.9926 ± 0.0003 Å
c	14.2709 ± 0.0004 Å
α	92.663 ± 0.001°
β	105.904 ± 0.001°
γ	115.409 ± 0.001°
Cell volume	1647.31 ± 0.08 Å³
Cell temperature	123 ± 2 K
Ambient diffraction temperature	123 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0491
Residual factor for significantly intense reflections	0.0391
Weighted residual factors for significantly intense reflections	0.1069
Weighted residual factors for all reflections included in the refinement	0.1149
Goodness-of-fit parameter for all reflections included in the refinement	1.032
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
258507 (current)	2020-10-21	cif/ Adding structures of 7241422, 7241423 via cif-deposit CGI script.	7241423.cif