Crystallography Open Database

Information card for entry 7246830

Preview

Coordinates	7246830.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24 H19 N O3
Calculated formula	C24 H19 N O3
SMILES	o1c(nc(c2ccccc2OC)c1C1c2ccccc2Oc2ccccc12)C
Title of publication	Electrochemical oxidation-induced benzylic C(sp3)–H functionalization towards the atom-economic synthesis of oxazole heterocycles
Authors of publication	Yang, Na; Li, Anni; Gao, Hui; Liao, Li-Mei; Yang, Yu-Ping; Wang, Pei-Long; Li, Hongji
Journal of publication	Green Chemistry
Year of publication	2023
Journal volume	25
Journal issue	13
Pages of publication	5128 - 5133
a	8.998 ± 0.003 Å
b	13.804 ± 0.004 Å
c	14.731 ± 0.004 Å
α	90°
β	92.647 ± 0.01°
γ	90°
Cell volume	1827.8 ± 0.9 Å³
Cell temperature	273 ± 2 K
Ambient diffraction temperature	273.15 K
Number of distinct elements	4
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	0.0523
Residual factor for significantly intense reflections	0.0401
Weighted residual factors for significantly intense reflections	0.1013
Weighted residual factors for all reflections included in the refinement	0.1142
Goodness-of-fit parameter for all reflections included in the refinement	1.057
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
286144 (current)	2023-09-05	cif/ Updating files of 7246830 Original log message: Adding full bibliography for 7246830.cif.	7246830.cif
283995	2023-05-25	cif/ Adding structures of 7246830 via cif-deposit CGI script.	7246830.cif