Crystallography Open Database

Information card for entry 7225501

Preview

Coordinates	7225501.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30 H31 F3 N4 O8
Calculated formula	C30 H31 F3 N4 O8
SMILES	O1C(=O)c2c(c3cc(ccc13)C)cc(c(c2N)C(=O)c1c([O-])c(c(c(c1C)N(=O)=O)C)N(=O)=O)C(F)(F)F.[NH+](CC)(CC)CC
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	11.5613 ± 0.0007 Å
b	12.0502 ± 0.0007 Å
c	13.5247 ± 0.0007 Å
α	116.093 ± 0.006°
β	98.2 ± 0.005°
γ	108.429 ± 0.005°
Cell volume	1515.1 ± 0.2 Å³
Cell temperature	295 ± 2 K
Ambient diffraction temperature	295 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0915
Residual factor for significantly intense reflections	0.0557
Weighted residual factors for significantly intense reflections	0.1617
Weighted residual factors for all reflections included in the refinement	0.1903
Goodness-of-fit parameter for all reflections included in the refinement	1.003
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.	7225501.cif