Crystallography Open Database

Information card for entry 7249639

Preview

Coordinates	7249639.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H16 F6 N6 O2
Calculated formula	C20 H16 F6 N6 O2
Title of publication	EDA complex-mediated [3 + 2] cyclization for the synthesis of CF3-oxadiazoles
Authors of publication	Huang, Mengjun; Wang, Guoqiang; Li, Heyin; Zou, Zhenlei; Jia, Xingye; Karotsis, Georgios; Pan, Yi; Zhang, Weigang; Ma, Jing; Wang, Yi
Journal of publication	Green Chemistry
Year of publication	2025
Journal volume	27
Journal issue	2
Pages of publication	413 - 419
a	5.9 ± 0.003 Å
b	12.748 ± 0.006 Å
c	28.745 ± 0.015 Å
α	90°
β	95.113 ± 0.019°
γ	90°
Cell volume	2153.4 ± 1.9 Å³
Cell temperature	193 K
Ambient diffraction temperature	193 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.1061
Residual factor for significantly intense reflections	0.0641
Weighted residual factors for significantly intense reflections	0.1601
Weighted residual factors for all reflections included in the refinement	0.1915
Goodness-of-fit parameter for all reflections included in the refinement	1.024
Diffraction radiation wavelength	1.34139 Å
Diffraction radiation type	GaKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
298962 (current)	2025-04-05	cif/ Updating files of 7249639 Original log message: Adding full bibliography for 7249639.cif.	7249639.cif
296105	2024-11-26	cif/ Adding structures of 7249639 via cif-deposit CGI script.	7249639.cif