Crystallography Open Database

Information card for entry 7062805

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Coordinates	7062805.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H13 F2 N3 O2
Calculated formula	C17 H13 F2 N3 O2
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	16.6303 ± 0.0005 Å
b	4.662 ± 0.0002 Å
c	18.9217 ± 0.0006 Å
α	90°
β	102.227 ± 0.003°
γ	90°
Cell volume	1433.73 ± 0.09 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 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	0.0734
Residual factor for significantly intense reflections	0.0601
Weighted residual factors for significantly intense reflections	0.1523
Weighted residual factors for all reflections included in the refinement	0.1672
Goodness-of-fit parameter for all reflections included in the refinement	1.065
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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