Crystallography Open Database

Information card for entry 7243613

Preview

Coordinates	7243613.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19 H17 F8 N5 O3
Calculated formula	C19 H17 F8 N5 O3
SMILES	Fc1c(N2CCOCC2)ccc(N2C(=O)O[C@@H](C2)Cn2nncc2C(F)(F)C(F)(F)C(F)(F)F)c1
Title of publication	Defluorinative [4 + 1] annulation of perfluoroalkyl N-mesylhydrazones with primary amines provides 5-fluoroalkyl 1,2,3-triazoles
Authors of publication	Ning, Yongquan; Wang, Hongwei; Sivaguru, Paramasivam; Li, Shuang; Zanoni, Giuseppe; Nolan, Steven P.; Bi, Xihe
Journal of publication	Green Chemistry
Year of publication	2021
Journal volume	23
Journal issue	20
Pages of publication	7976 - 7981
a	11.1446 ± 0.0013 Å
b	6.5924 ± 0.0009 Å
c	29.135 ± 0.004 Å
α	90°
β	93.968 ± 0.01°
γ	90°
Cell volume	2135.4 ± 0.5 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	5
Hermann-Mauguin space group symbol	C 1 2 1
Hall space group symbol	C 2y
Residual factor for all reflections	0.097
Residual factor for significantly intense reflections	0.0646
Weighted residual factors for significantly intense reflections	0.1551
Weighted residual factors for all reflections included in the refinement	0.1818
Goodness-of-fit parameter for all reflections included in the refinement	1.015
Diffraction radiation probe	x-ray
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
270460 (current)	2021-11-06	cif/ Updating files of 7243613 Original log message: Adding full bibliography for 7243613.cif.	7243613.cif
269302	2021-09-25	cif/ Adding structures of 7243613 via cif-deposit CGI script.	7243613.cif