Crystallography Open Database

Information card for entry 4517985

Preview

Coordinates	4517985.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	avobenzone_form_2
Chemical name	1-(4-Methoxyphenyl)-3-(4-tert-butylphenyl)propane-1,3-dione
Formula	C20 H22 O3
Calculated formula	C20 H22 O3
Title of publication	Environmentally Friendly Sunscreens: Mechanochemical Synthesis and Characterization of β-CD Inclusion Complexes of Avobenzone and Octinoxate with Improved Photostability
Authors of publication	d’Agostino, Simone; Azzali, Alessandra; Casali, Lucia; Taddei, Paola; Grepioni, Fabrizia
Journal of publication	ACS Sustainable Chemistry & Engineering
Year of publication	2020
a	7.3175 ± 0.001 Å
b	11.8808 ± 0.001 Å
c	40.778 ± 0.007 Å
α	90°
β	90°
γ	90°
Cell volume	3545.1 ± 0.8 Å³
Cell temperature	300 K
Ambient diffraction temperature	300 K
Number of distinct elements	3
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.2632
Residual factor for significantly intense reflections	0.0761
Weighted residual factors for significantly intense reflections	0.0928
Weighted residual factors for all reflections included in the refinement	0.1399
Goodness-of-fit parameter for all reflections included in the refinement	0.96
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
255631 (current)	2020-08-26	cif/ Adding structures of 4517985 via cif-deposit CGI script.	4517985.cif