Crystallography Open Database

Information card for entry 7159029

Preview

Coordinates	7159029.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C23 H16 F3 N O0 Se
Calculated formula	C23 H16 F3 N Se
SMILES	[Se](c1c(nc2c(c1c1ccccc1)cc(cc2)C)C(F)(F)F)c1ccccc1
Title of publication	Radical selenylative cyclization of trifluoromethyl propargyl imines for the synthesis of trifluoromethyl- and seleno-azaspiro[4,5]-tetraenones and quinolines.
Authors of publication	Wei, Guangming; Zhang, Jiajun; Wang, Haoyuan; Chen, Zhengkai; Wu, Xiao-Feng
Journal of publication	Organic & biomolecular chemistry
Year of publication	2023
Journal volume	21
Journal issue	2
Pages of publication	284 - 288
a	5.759 ± 0.002 Å
b	16.083 ± 0.006 Å
c	10.639 ± 0.004 Å
α	90°
β	97.483 ± 0.004°
γ	90°
Cell volume	977 ± 0.6 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	6
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0612
Residual factor for significantly intense reflections	0.0456
Weighted residual factors for significantly intense reflections	0.1106
Weighted residual factors for all reflections included in the refinement	0.129
Goodness-of-fit parameter for all reflections included in the refinement	0.978
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
281576 (current)	2023-03-04	cif/ Updating files of 7159029 Original log message: Adding full bibliography for 7159029.cif.	7159029.cif
279812	2022-12-09	cif/ Adding structures of 7159029 via cif-deposit CGI script.	7159029.cif