Crystallography Open Database

Information card for entry 7064105

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Coordinates	7064105.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H11 F3 N2 O6
Calculated formula	C15 H11 F3 N2 O6
Title of publication	Silver or copper-catalyzed ring opening [3+2] annulation of 2-polyfluoroalkyl chromones/6-polyfluoroalkyl pyran-4H-ones with methylene isocyanides: regioselective synthesis of 3-polyfluoroalkyl pyrroles
Authors of publication	Kochnev, Ivan A.; Barkov, Alexey Yu.
Journal of publication	New Journal of Chemistry
Year of publication	2025
Journal volume	49
Journal issue	46
Pages of publication	20254 - 20263
a	7.6176 ± 0.0007 Å
b	11.1985 ± 0.0009 Å
c	18.9787 ± 0.0018 Å
α	90°
β	95.657 ± 0.01°
γ	90°
Cell volume	1611.1 ± 0.3 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/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1495
Residual factor for significantly intense reflections	0.0643
Weighted residual factors for significantly intense reflections	0.169
Weighted residual factors for all reflections included in the refinement	0.237
Goodness-of-fit parameter for all reflections included in the refinement	1.01
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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