Crystallography Open Database

Information card for entry 1554414

Preview

Coordinates	1554414.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	7-endo
Formula	C19 H24 F3 N O2
Calculated formula	C19 H24 F3 N O2
SMILES	O=C1O[C@@H]2[C@@H](N1c1ccc(cc1)C(F)(F)F)[C@@H](CCCC)CCCC2.O=C1O[C@H]2[C@H](N1c1ccc(cc1)C(F)(F)F)[C@H](CCCC)CCCC2
Title of publication	Electrochemical synthesis of 7-membered carbocycles through cascade 5-exo-trig/7-endo-trig radical cyclization
Authors of publication	Long, Hao; Song, Jinshuai; Xu, Hai-Chao
Journal of publication	Organic Chemistry Frontiers
Year of publication	2018
Journal volume	5
Journal issue	21
Pages of publication	3129
a	12.1127 ± 0.001 Å
b	13.1333 ± 0.0012 Å
c	13.1505 ± 0.0011 Å
α	76.939 ± 0.007°
β	79.228 ± 0.007°
γ	63.194 ± 0.009°
Cell volume	1810.2 ± 0.3 Å³
Cell temperature	173 K
Ambient diffraction temperature	173 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0851
Residual factor for significantly intense reflections	0.0762
Weighted residual factors for significantly intense reflections	0.2009
Weighted residual factors for all reflections included in the refinement	0.2149
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	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
237214 (current)	2019-11-24	cif/ Adding structures of 1554414 via cif-deposit CGI script.	1554414.cif