Crystallography Open Database

Information card for entry 7159360

Preview

Coordinates	7159360.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	(1S,2R,2'R,4R)-2'-((4-(trifluoromethyl)phenyl)amino)spiro[bicyclo[2.2.1]heptane-2,1'-cyclohexan]-3-one
Formula	C19 H22 F3 N O
Calculated formula	C19 H22 F3 N O
Title of publication	Visible-light organophotoredox-mediated intermolecular formal [4 + 2] cycloadditions of arylcyclobutylamines with olefins.
Authors of publication	Luo, Zhengshan; Xing, Zequn; Gao, Rui; Han, Yufang; Ren, Jun; Wang, Zhongwen
Journal of publication	Organic & biomolecular chemistry
Year of publication	2023
Journal volume	21
Journal issue	22
Pages of publication	4637 - 4642
a	13.566 ± 0.0003 Å
b	13.566 ± 0.0003 Å
c	18.1175 ± 0.0006 Å
α	90°
β	90°
γ	90°
Cell volume	3334.28 ± 0.15 Å³
Cell temperature	113.15 K
Ambient diffraction temperature	113.15 K
Number of distinct elements	5
Space group number	82
Hermann-Mauguin space group symbol	I -4
Hall space group symbol	I -4
Residual factor for all reflections	0.0405
Residual factor for significantly intense reflections	0.0368
Weighted residual factors for significantly intense reflections	0.083
Weighted residual factors for all reflections included in the refinement	0.0859
Goodness-of-fit parameter for all reflections included in the refinement	1.037
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
284963 (current)	2023-07-05	cif/ Updating files of 7159357, 7159358, 7159359, 7159360 Original log message: Adding full bibliography for 7159357--7159360.cif.	7159360.cif
283848	2023-05-18	cif/ Adding structures of 7159357, 7159358, 7159359, 7159360 via cif-deposit CGI script.	7159360.cif