Crystallography Open Database

Information card for entry 7225504

Preview

Coordinates	7225504.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C27 H24 Br2 F3 N3 O6
Calculated formula	C27 H24 Br2 F3 N3 O6
SMILES	Brc1cc(c(N(=O)=O)c(c1[O-])C(=O)CC(=C\c1c2c(oc(=O)c1C#N)cccc2)/C(F)(F)F)Br.C([NH+](CC)CC)C
Title of publication	One-pot synthesis of functionalized benzo[c]coumarins and their precursors via the reaction of 2-(polyfluoroalkyl)chromones with 4-alkyl-3-cyanocoumarins
Authors of publication	Sosnovskikh, Vyacheslav; Korotaev, Vladislav; Kutyashev, Igor; Barkov, Alexey; Safrygin, Alexander
Journal of publication	RSC Adv.
Year of publication	2016
a	18.0863 ± 0.0013 Å
b	12.0796 ± 0.0006 Å
c	14.2137 ± 0.0012 Å
α	90°
β	112.926 ± 0.01°
γ	90°
Cell volume	2860 ± 0.4 Å³
Cell temperature	295 ± 2 K
Ambient diffraction temperature	295 ± 2 K
Number of distinct elements	6
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	0.1054
Residual factor for significantly intense reflections	0.0527
Weighted residual factors for significantly intense reflections	0.1335
Weighted residual factors for all reflections included in the refinement	0.1659
Goodness-of-fit parameter for all reflections included in the refinement	1.007
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
183426 (current)	2016-06-11	cif/ Adding structures of 7225501, 7225502, 7225503, 7225504, 7225505 via cif-deposit CGI script.	7225504.cif