Crystallography Open Database

Information card for entry 7062807

Preview

Coordinates	7062807.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C11 H8 F4 N2 O
Calculated formula	C11 H8 F4 N2 O
SMILES	FC(F)(F)c1cc2nc(c(=O)n(c2cc1)C)CF
Title of publication	Photoredox-catalyzed direct C–H monofluoromethylation of heteroarenes
Authors of publication	Ramkumar, Nagarajan; Plantus, Ketrina; Ozola, Melita; Mishnev, Anatoly; Nikolajeva, Vizma; Senkovs, Maris; Ošeka, Maksim; Veliks, Janis
Journal of publication	New Journal of Chemistry
Year of publication	2023
Journal volume	47
Journal issue	44
Pages of publication	20642 - 20652
a	14.4989 ± 0.0002 Å
b	7.0904 ± 0.0001 Å
c	20.0236 ± 0.0003 Å
α	90°
β	90°
γ	90°
Cell volume	2058.49 ± 0.05 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	5
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.039
Residual factor for significantly intense reflections	0.0354
Weighted residual factors for significantly intense reflections	0.0986
Weighted residual factors for all reflections included in the refinement	0.102
Goodness-of-fit parameter for all reflections included in the refinement	1.069
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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