Crystallography Open Database

Information card for entry 1573928

Preview

Coordinates	1573928.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H23 F2 N O3
Calculated formula	C22 H23 F2 N O3
SMILES	FC(F)([C@@H]1[C@@H](c2ccccc2)[C@H](C(=O)OC)CCC1)C(=O)Nc1ccccc1.FC(F)([C@H]1[C@H](c2ccccc2)[C@@H](C(=O)OC)CCC1)C(=O)Nc1ccccc1
Title of publication	Photocatalytic 1,3-difluoroalkylcarboxylation of alkenes by triple kinetic-controlled radical self-ordering.
Authors of publication	Fu, Hong; Wang, Zuo-Shuai; Li, Si-Jia; Zhu, Lin-Yuan; Wang, Xiao-Jian; Wang, Hong-Chen; Han, Bing
Journal of publication	Chemical science
Year of publication	2025
Journal volume	16
Journal issue	14
Pages of publication	5849 - 5856
a	9.938 ± 0.0007 Å
b	10.9753 ± 0.0009 Å
c	11.084 ± 0.0007 Å
α	108.444 ± 0.006°
β	102.977 ± 0.006°
γ	113.996 ± 0.007°
Cell volume	956.77 ± 0.17 Å³
Cell temperature	149.99 ± 0.1 K
Ambient diffraction temperature	149.99 ± 0.1 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0695
Residual factor for significantly intense reflections	0.0556
Weighted residual factors for significantly intense reflections	0.1613
Weighted residual factors for all reflections included in the refinement	0.1792
Goodness-of-fit parameter for all reflections included in the refinement	1.071
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
298828 (current)	2025-04-05	cif/ Updating files of 1573927, 1573928 Original log message: Adding full bibliography for 1573927--1573928.cif.	1573928.cif
297765	2025-02-20	cif/ Adding structures of 1573927, 1573928 via cif-deposit CGI script.	1573928.cif