Crystallography Open Database

Information card for entry 7158274

Preview

Coordinates	7158274.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H10 F2 N2 O3
Calculated formula	C12 H10 F2 N2 O3
SMILES	FC(F)(C(=N\O)\c1ccc(cc1)C#N)C(=O)OCC
Title of publication	Visible-light mediated stereospecific C(sp<sup>2</sup>)-H difluoroalkylation of (<i>Z</i>)-aldoximes.
Authors of publication	Wang, Qian; Gong, Haiying; Zhang, Yifang; Peng, Yi; Chen, Hua; Li, Mingjie; Deng, Hongmei; Hao, Jian; Wan, Wen
Journal of publication	Organic & biomolecular chemistry
Year of publication	2021
Journal volume	19
Journal issue	36
Pages of publication	7867 - 7874
a	6.2592 ± 0.0003 Å
b	14.9217 ± 0.0007 Å
c	13.9603 ± 0.0005 Å
α	90°
β	95.929 ± 0.002°
γ	90°
Cell volume	1296.89 ± 0.1 Å³
Cell temperature	303 ± 2 K
Ambient diffraction temperature	303 ± 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	0.0963
Residual factor for significantly intense reflections	0.0577
Weighted residual factors for significantly intense reflections	0.1573
Weighted residual factors for all reflections included in the refinement	0.1911
Goodness-of-fit parameter for all reflections included in the refinement	1.041
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
269780 (current)	2021-10-06	cif/ Updating files of 7158274 Original log message: Adding full bibliography for 7158274.cif.	7158274.cif
268275	2021-08-28	cif/ Adding structures of 7158274 via cif-deposit CGI script.	7158274.cif