Crystallography Open Database

Information card for entry 7223819

Preview

Coordinates	7223819.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C23 H16 F3 N3 O3
Calculated formula	C23 H16 F3 N3 O3
SMILES	FC(F)(F)c1nc2n(c3c(n2Cc2cc(=O)oc4c(C)cc(C)cc24)cccc3)c(=O)c1
Title of publication	Transition-metal-free solid phase synthesis of 1,2-disubstituted 4-quinolones via regiospecific synthesis of enaminones
Authors of publication	Vinayaka, Ajjampura C.; Swaroop, Toreshettahally R.; Chikkade, Prasanna Kumara; Rangappa, Kanchugarakoppal S.; Sadashiva, Maralinganadoddi P.
Journal of publication	RSC Adv.
Year of publication	2016
a	9.3819 ± 0.0012 Å
b	8.0471 ± 0.001 Å
c	26.808 ± 0.004 Å
α	90°
β	93.592 ± 0.007°
γ	90°
Cell volume	2019.9 ± 0.5 Å³
Cell temperature	296 K
Ambient diffraction temperature	296 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0518
Residual factor for significantly intense reflections	0.0486
Weighted residual factors for significantly intense reflections	0.1323
Weighted residual factors for all reflections included in the refinement	0.1461
Goodness-of-fit parameter for all reflections included in the refinement	1.119
Diffraction radiation probe	x-ray
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
211179 (current)	2018-09-26	cif/ Removing the _chemical_formula_sum data item from 427 entries since the values consisted only of white spaces.	7223819.cif
173728	2016-01-09	cif/ Adding structures of 7223819 via cif-deposit CGI script.	7223819.cif