Crystallography Open Database

Information card for entry 2023414

2023413 << 2023414 >> 2023415

Preview

Coordinates	2023414.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	4-(4-<i>tert</i>-Butyl-2-ethoxyphenyl)-2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazole
Formula	C21 H23 F2 N O2
Calculated formula	C21 H23 F2 N O2
Title of publication	Crystal structure and Hirshfeld-surface analysis of the pesticide etoxazole.
Authors of publication	Sowbhagya, Chaluvarangaiah; Mohan Kumar, Thaluru M.; Yathirajan, Hemmige S.; Parkin, Sean
Journal of publication	Acta crystallographica. Section E, Crystallographic communications
Year of publication	2025
Journal volume	81
Journal issue	Pt 3
Pages of publication	239 - 242
a	10.2254 ± 0.0002 Å
b	12.2767 ± 0.0003 Å
c	14.7404 ± 0.0003 Å
α	90°
β	93.726 ± 0.001°
γ	90°
Cell volume	1846.51 ± 0.07 Å³
Cell temperature	100 ± 0.2 K
Ambient diffraction temperature	100 ± 0.2 K
Number of distinct elements	5
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	0.0369
Residual factor for significantly intense reflections	0.0321
Weighted residual factors for significantly intense reflections	0.0742
Weighted residual factors for all reflections included in the refinement	0.0771
Goodness-of-fit parameter for all reflections included in the refinement	1.065
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
299183 (current)	2025-04-05	cif/ Updating files of 2023414 Original log message: Adding full bibliography for 2023414.cif.	2023414.cif
297821	2025-02-21	cif/ Adding structures of 2023414 via cif-deposit CGI script.	2023414.cif