Crystallography Open Database

Information card for entry 1567097

Preview

Coordinates	1567097.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	'4-phenyl-2,5-di(pyridin-2-yl)oxazole'
Formula	C19 H13 N3 O
Calculated formula	C19 H13 N3 O
SMILES	o1c(nc(c1c1ncccc1)c1ccccc1)c1ncccc1
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	6.1025 ± 0.0003 Å
b	8.5817 ± 0.0005 Å
c	14.6868 ± 0.0009 Å
α	86.201 ± 0.005°
β	80.086 ± 0.005°
γ	76.138 ± 0.005°
Cell volume	735.34 ± 0.07 Å³
Cell temperature	391 ± 300 K
Ambient diffraction temperature	391 ± 300 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0601
Residual factor for significantly intense reflections	0.0483
Weighted residual factors for significantly intense reflections	0.136
Weighted residual factors for all reflections included in the refinement	0.1458
Goodness-of-fit parameter for all reflections included in the refinement	1.092
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.	1567097.cif
275977	2022-06-13	cif/ Adding structures of 1567097, 1567098, 1567099, 1567100, 1567101, 1567102 via cif-deposit CGI script.	1567097.cif