Crystallography Open Database

Information card for entry 7134572

Preview

Coordinates	7134572.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24 H30.788 Cl0.212 N O4
Calculated formula	C24 H30.788 Cl0.212 N O4
Title of publication	An unexpected chlorination of an organic sunscreen
Authors of publication	Smith, Lydia G.; Di Leva, Dalila; Shaw, Lloyd A.; Hughes, Eric; Kenwright, Alan M.; Beeby, Andrew; Wilson, Mark R.; Mahon, Clare S.
Journal of publication	Chemical Communications
Year of publication	2025
Journal volume	61
Journal issue	51
Pages of publication	9314 - 9317
a	15.8699 ± 0.0007 Å
b	7.9825 ± 0.0003 Å
c	33.9739 ± 0.0018 Å
α	90°
β	96.083 ± 0.002°
γ	90°
Cell volume	4279.6 ± 0.3 Å³
Cell temperature	120 K
Ambient diffraction temperature	120 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	I 1 2/a 1
Hall space group symbol	-I 2ya
Residual factor for all reflections	0.1182
Residual factor for significantly intense reflections	0.0849
Weighted residual factors for significantly intense reflections	0.2011
Weighted residual factors for all reflections included in the refinement	0.2253
Goodness-of-fit parameter for all reflections included in the refinement	1.0635
Diffraction radiation probe	x-ray
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
300406 (current)	2025-07-06	cif/ Updating files of 7134571, 7134572 Original log message: Adding full bibliography for 7134571--7134572.cif.	7134572.cif
299769	2025-05-22	cif/ Adding structures of 7134571, 7134572 via cif-deposit CGI script.	7134572.cif