Crystallography Open Database

Information card for entry 2023314

2023313 << 2023314 >> 2023315

Preview

Coordinates	2023314.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	4-(4-<i>tert</i>-Butyl-2-ethoxyphenyl)-2-(2,6-difluorophenyl)oxazole
Formula	C21 H21 F2 N O2
Calculated formula	C21 H21 F2 N O2
Title of publication	Crystal structure and Hirshfeld-surface analysis of an etoxazole metabolite designated R13
Authors of publication	Mohan Kumar, Thaluru M.; Bhaskar, Besagarahally L.; Priyanka, Prabhakar; Divakara, Thayamma R.; Yathirajan, Hemmige S.; Parkin, Sean
Journal of publication	Acta Crystallographica Section E Crystallographic Communications
Year of publication	2024
Journal volume	80
Journal issue	12
a	18.4793 ± 0.0006 Å
b	10.4036 ± 0.0003 Å
c	18.5669 ± 0.0007 Å
α	90°
β	93.035 ± 0.001°
γ	90°
Cell volume	3564.5 ± 0.2 Å³
Cell temperature	100 ± 0.2 K
Ambient diffraction temperature	100 ± 0.2 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0388
Residual factor for significantly intense reflections	0.0325
Weighted residual factors for significantly intense reflections	0.0798
Weighted residual factors for all reflections included in the refinement	0.0849
Goodness-of-fit parameter for all reflections included in the refinement	1.069
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
295854 (current)	2024-11-09	cif/ Adding structures of 2023314 via cif-deposit CGI script.	2023314.cif