Crystallography Open Database

Information card for entry 7245193

Preview

Coordinates	7245193.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19 H17 F3 N2 O S
Calculated formula	C19 H17 F3 N2 O S
SMILES	c12c(cccc1)nc([C@@H]([C@@H](c1ccccc1)NC(=O)C)CC(F)(F)F)s2.c12c(cccc1)nc([C@H]([C@H](c1ccccc1)NC(=O)C)CC(F)(F)F)s2
Title of publication	Stereoselective migratory heteroaryltrifluoromethylation of allylic amines via electrosynthesis
Authors of publication	Lan, Jianyong; Lin, Kejun; Zhang, Xing; Zhu, Tingshun
Journal of publication	Green Chemistry
Year of publication	2022
Journal volume	24
Journal issue	16
Pages of publication	6138 - 6144
a	8.7917 ± 0.00018 Å
b	10.247 ± 0.0002 Å
c	19.1126 ± 0.0004 Å
α	90°
β	98.05 ± 0.002°
γ	90°
Cell volume	1704.86 ± 0.06 Å³
Cell temperature	149.99 ± 0.1 K
Ambient diffraction temperature	149.99 ± 0.1 K
Number of distinct elements	6
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	0.0447
Residual factor for significantly intense reflections	0.0415
Weighted residual factors for significantly intense reflections	0.1047
Weighted residual factors for all reflections included in the refinement	0.1072
Goodness-of-fit parameter for all reflections included in the refinement	1.066
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
278425 (current)	2022-10-07	cif/ Updating files of 7245193 Original log message: Adding full bibliography for 7245193.cif.	7245193.cif
276856	2022-07-23	cif/ Adding structures of 7245193 via cif-deposit CGI script.	7245193.cif