Crystallography Open Database

Information card for entry 7243738

Preview

Coordinates	7243738.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H13 F N2 O3
Calculated formula	C15 H13 F N2 O3
SMILES	Fc1cc2nc3n(c2cc1OC)ccc(C(=O)OCC)c3
Title of publication	Metal-free electrochemical [3 + 2] heteroannulation of anilines with pyridines enabled by dual C–H radical aminations
Authors of publication	Luo, Mu-Jia; Ouyang, Xuan-Hui; Zhu, Yan-Ping; Li, Yang; Li, Jin-Heng
Journal of publication	Green Chemistry
Year of publication	2021
Journal volume	23
Journal issue	22
Pages of publication	9024 - 9029
a	12.35 ± 0.03 Å
b	13.16 ± 0.03 Å
c	8.567 ± 0.018 Å
α	90°
β	93 ± 0.03°
γ	90°
Cell volume	1390 ± 5 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 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	0.2881
Residual factor for significantly intense reflections	0.1215
Weighted residual factors for significantly intense reflections	0.1976
Weighted residual factors for all reflections included in the refinement	0.2314
Goodness-of-fit parameter for all reflections included in the refinement	1.16
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
271849 (current)	2022-01-06	cif/ Updating files of 7243738 Original log message: Adding full bibliography for 7243738.cif.	7243738.cif
269928	2021-10-14	cif/ Adding structures of 7243738 via cif-deposit CGI script.	7243738.cif