Crystallography Open Database

Information card for entry 4131942

4131941 << 4131942 >> 4131943

Preview

Coordinates	4131942.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H22 Cl F3 N2 O
Calculated formula	C20 H22 Cl F3 N2 O
SMILES	Cl[C@H]([C@@H]1[C@@H]2C[C@H](N(CC2)C1)[C@H](O)c1c2c(ncc1)cccc2)CC(F)(F)F
Title of publication	Anodically Coupled Electrolysis for the Heterodifunctionalization of Alkenes.
Authors of publication	Ye, Ke-Yin; Pombar, Gisselle; Fu, Niankai; Sauer, Gregory S.; Keresztes, Ivan; Lin, Song
Journal of publication	Journal of the American Chemical Society
Year of publication	2018
Journal volume	140
Journal issue	7
Pages of publication	2438 - 2441
a	8.998 ± 0.0002 Å
b	11.5663 ± 0.0002 Å
c	17.6674 ± 0.0005 Å
α	90°
β	90°
γ	90°
Cell volume	1838.71 ± 0.07 Å³
Cell temperature	100 ± 0.1 K
Ambient diffraction temperature	100 ± 0.1 K
Number of distinct elements	6
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0482
Residual factor for significantly intense reflections	0.0446
Weighted residual factors for significantly intense reflections	0.1151
Weighted residual factors for all reflections included in the refinement	0.1209
Goodness-of-fit parameter for all reflections included in the refinement	1.035
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
242012 (current)	2019-11-25	cif/ Adding structures of 4131942 via cif-deposit CGI script.	4131942.cif