Crystallography Open Database

Information card for entry 1567098

Preview

Coordinates	1567098.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	'2-(pyridin-2-yl)-4-(p-tolyl)-5-(2,4,6-trifluorophenyl)oxazole'
Formula	C21 H13 F3 N2 O
Calculated formula	C21 H13 F3 N2 O
SMILES	o1c(c(nc1c1ncccc1)c1ccc(cc1)C)c1c(F)cc(F)cc1F
Title of publication	An umpolung strategy for intermolecular [2 + 2 + 1] cycloaddition of aryl aldehydes and nitriles: a facile access to 2,4,5-trisubstituted oxazoles.
Authors of publication	Basavaiah, Deevi; Golime, Gangadhararao; Banoth, Shivalal; Todeti, Saidulu
Journal of publication	Chemical science
Year of publication	2022
Journal volume	13
Journal issue	27
Pages of publication	8080 - 8087
a	12.0851 ± 0.0004 Å
b	7.7428 ± 0.0003 Å
c	19.0267 ± 0.0008 Å
α	90°
β	102.465 ± 0.004°
γ	90°
Cell volume	1738.41 ± 0.12 Å³
Cell temperature	297 ± 7 K
Ambient diffraction temperature	297 ± 7 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0543
Residual factor for significantly intense reflections	0.0404
Weighted residual factors for significantly intense reflections	0.1078
Weighted residual factors for all reflections included in the refinement	0.1166
Goodness-of-fit parameter for all reflections included in the refinement	1.082
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
277095 (current)	2022-08-06	cif/ Updating files of 1567097, 1567098, 1567099, 1567100, 1567101, 1567102 Original log message: Adding full bibliography for 1567097--1567102.cif.	1567098.cif
275977	2022-06-13	cif/ Adding structures of 1567097, 1567098, 1567099, 1567100, 1567101, 1567102 via cif-deposit CGI script.	1567098.cif