Crystallography Open Database

Information card for entry 7159027

Preview

Coordinates	7159027.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H13 F2 N O3
Calculated formula	C16 H13 F2 N O3
SMILES	FC(F)(C(=O)Nc1ccccc1)C(=O)c1ccc(cc1O)C
Title of publication	Visible-light-initiated external photocatalyst-free synthesis of α,α-difluoro-β-ketoamides from 4-aminocoumarins.
Authors of publication	Li, Ningbo; Wang, Yuxin; Gu, Shuo; Hu, Chuqian; Yang, Qian; Jin, Zhaohui; Ouyang, Wen-Tao; Qiao, Jie; He, Wei-Min
Journal of publication	Organic & biomolecular chemistry
Year of publication	2023
Journal volume	21
Journal issue	2
Pages of publication	370 - 374
a	5.0257 ± 0.0015 Å
b	17.525 ± 0.005 Å
c	16.304 ± 0.005 Å
α	90°
β	92.944 ± 0.01°
γ	90°
Cell volume	1434.1 ± 0.7 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.1844
Residual factor for significantly intense reflections	0.063
Weighted residual factors for significantly intense reflections	0.1172
Weighted residual factors for all reflections included in the refinement	0.152
Goodness-of-fit parameter for all reflections included in the refinement	1.007
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
281578 (current)	2023-03-04	cif/ Updating files of 7159027 Original log message: Adding full bibliography for 7159027.cif.	7159027.cif
279755	2022-12-07	cif/ Adding structures of 7159027 via cif-deposit CGI script.	7159027.cif