Crystallography Open Database

Information card for entry 1574142

Preview

Coordinates	1574142.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H8 Br F3 O5 S
Calculated formula	C14 H8 Br F3 O5 S
SMILES	[Br+]1c2c(cc(cc2)C(=O)O)c2ccccc12.S(=O)(=O)([O-])C(F)(F)F
Title of publication	A general approach for activity-based protein profiling of oxidoreductases with redox-differentiated diarylhalonium warheads
Authors of publication	Krammer, Leo; Darnhofer, Barbara; Kljajic, Marko; Liesinger, Laura; Schittmayer, Matthias; Neshchadin, Dmytro; Gescheidt, Georg; Kollau, Alexander; Mayer, Bernd; Fischer, Roland C.; Wallner, Silvia; Macheroux, Peter; Birner-Gruenberger, Ruth; Breinbauer, Rolf
Journal of publication	Chemical Science
Year of publication	2025
Journal volume	16
Journal issue	15
Pages of publication	6240 - 6256
a	6.4902 ± 0.0003 Å
b	18.8943 ± 0.0009 Å
c	12.3367 ± 0.0006 Å
α	90°
β	95.462 ± 0.002°
γ	90°
Cell volume	1505.95 ± 0.12 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	99.98 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0265
Residual factor for significantly intense reflections	0.0237
Weighted residual factors for significantly intense reflections	0.0606
Weighted residual factors for all reflections included in the refinement	0.062
Goodness-of-fit parameter for all reflections included in the refinement	1.011
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
300636 (current)	2025-07-06	cif/ Updating files of 1574140, 1574141, 1574142 Original log message: Adding full bibliography for 1574140--1574142.cif.	1574142.cif
298382	2025-03-12	cif/ Adding structures of 1574140, 1574141, 1574142 via cif-deposit CGI script.	1574142.cif