Crystallography Open Database

Information card for entry 7158371

Preview

Coordinates	7158371.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H13 F3 O2
Calculated formula	C22 H13 F3 O2
SMILES	Fc1ccc2c(oc(=O)c(c2c2ccccc2)C(F)(F)c2ccccc2)c1
Title of publication	Copper-catalyzed cascade radical cyclization of alkynoates: construction of aryldifluoromethylated coumarins.
Authors of publication	Zeng, Piaopiao; Huang, Xiaoxiao; Tang, Wei; Chen, Zhiwei
Journal of publication	Organic & biomolecular chemistry
Year of publication	2021
Journal volume	19
Journal issue	46
Pages of publication	10223 - 10227
a	14.104 ± 0.0006 Å
b	15.1682 ± 0.0009 Å
c	24.3684 ± 0.0012 Å
α	90°
β	102.661 ± 0.002°
γ	90°
Cell volume	5086.4 ± 0.4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
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	0.0856
Residual factor for significantly intense reflections	0.0479
Weighted residual factors for significantly intense reflections	0.0954
Weighted residual factors for all reflections included in the refinement	0.1133
Goodness-of-fit parameter for all reflections included in the refinement	1.031
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
271218 (current)	2021-12-07	cif/ Updating files of 7158371, 7158372 Original log message: Adding full bibliography for 7158371--7158372.cif.	7158371.cif
270191	2021-11-02	cif/ Adding structures of 7158371, 7158372 via cif-deposit CGI script.	7158371.cif