Crystallography Open Database

Information card for entry 7129628

Preview

Coordinates	7129628.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H12 F3 N O2
Calculated formula	C17 H12 F3 N O2
SMILES	FC(F)(F)C1=C(C2(N(C1=O)C)C=CC(=O)C=C2)c1ccccc1
Title of publication	Radical-induced denitration of <i>N</i>-(<i>p</i>-nitrophenyl)propiolamides coupled with dearomatization: access to phosphonylated/trifluoromethylated azaspiro[4.5]-trienones.
Authors of publication	Mo, Kangdong; Zhou, Xiaocong; Wu, Ju; Zhao, Yufen
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2021
Journal volume	58
Journal issue	9
Pages of publication	1306 - 1309
a	14.1738 ± 0.0008 Å
b	6.7235 ± 0.0004 Å
c	15.9099 ± 0.0008 Å
α	90°
β	101.003 ± 0.003°
γ	90°
Cell volume	1488.3 ± 0.14 Å³
Cell temperature	208 ± 2 K
Ambient diffraction temperature	208 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0627
Residual factor for significantly intense reflections	0.046
Weighted residual factors for significantly intense reflections	0.13
Weighted residual factors for all reflections included in the refinement	0.1379
Goodness-of-fit parameter for all reflections included in the refinement	1.07
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
297561 (current)	2025-02-01	cif/7 Fixing Z values and formulae	7129628.cif
272302	2022-01-28	cif/ Adding structures of 7129627, 7129628 via cif-deposit CGI script.	7129628.cif