Crystallography Open Database

Information card for entry 1567100

Preview

Coordinates	1567100.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	'5-(4-chlorophenyl)-4-cyclopropyl-2-(pyridin-2-yl)oxazole'
Formula	C17 H13 Cl N2 O
Calculated formula	C17 H13 Cl N2 O
SMILES	Clc1ccc(c2oc(nc2C2CC2)c2ncccc2)cc1
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	5.7112 ± 0.0016 Å
b	23.177 ± 0.008 Å
c	10.865 ± 0.004 Å
α	90°
β	90.891 ± 0.013°
γ	90°
Cell volume	1438 ± 0.8 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
Space group number	9
Hermann-Mauguin space group symbol	C 1 c 1
Hall space group symbol	C -2yc
Residual factor for all reflections	0.0525
Residual factor for significantly intense reflections	0.0471
Weighted residual factors for significantly intense reflections	0.1145
Weighted residual factors for all reflections included in the refinement	0.1183
Goodness-of-fit parameter for all reflections included in the refinement	1.094
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.	1567100.cif
275977	2022-06-13	cif/ Adding structures of 1567097, 1567098, 1567099, 1567100, 1567101, 1567102 via cif-deposit CGI script.	1567100.cif