Crystallography Open Database

Information card for entry 7225503

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Structure parameters

Formula	C21 H11 F3 N2 O6
Calculated formula	C21 H11 F3 N2 O6
SMILES	O=C1Oc2c(c3cc(c(C(=O)c4cc(N(=O)=O)ccc4O)c(c13)N)C(F)(F)F)cccc2
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	13.8312 ± 0.0006 Å
b	6.5653 ± 0.0002 Å
c	20.2552 ± 0.0009 Å
α	90°
β	96.187 ± 0.004°
γ	90°
Cell volume	1828.58 ± 0.13 Å³
Cell temperature	295 ± 2 K
Ambient diffraction temperature	295 ± 2 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	0.085
Residual factor for significantly intense reflections	0.0459
Weighted residual factors for significantly intense reflections	0.1144
Weighted residual factors for all reflections included in the refinement	0.1372
Goodness-of-fit parameter for all reflections included in the refinement	1.002
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
301865 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/22/ Each referenced PubChem compound corresponds to the full crystal structure.	7225503.cif
183426	2016-06-11	cif/ Adding structures of 7225501, 7225502, 7225503, 7225504, 7225505 via cif-deposit CGI script.	7225503.cif