Crystallography Open Database

Information card for entry 7129882

Preview

Coordinates	7129882.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H12 F2 O5
Calculated formula	C16 H12 F2 O5
SMILES	[C@H](C(=O)c1ccc(cc1)F)(O[C@H](C(=O)c1ccc(cc1)F)O)O.[C@@H](C(=O)c1ccc(cc1)F)(O[C@@H](C(=O)c1ccc(cc1)F)O)O
Title of publication	Synthesis of α-keto aldehydes <i>via</i> selective Cu(I)-catalyzed oxidation of α-hydroxy ketones.
Authors of publication	Zheng, Shasha; Smit, Wietse; Spannenberg, Anke; Tin, Sergey; de Vries, Johannes G.
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2022
Journal volume	58
Journal issue	29
Pages of publication	4639 - 4642
a	17.6167 ± 0.0006 Å
b	4.4608 ± 0.0002 Å
c	18.2426 ± 0.0006 Å
α	90°
β	94.558 ± 0.0019°
γ	90°
Cell volume	1429.05 ± 0.09 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0383
Residual factor for significantly intense reflections	0.0333
Weighted residual factors for significantly intense reflections	0.0869
Weighted residual factors for all reflections included in the refinement	0.0914
Goodness-of-fit parameter for all reflections included in the refinement	1.053
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
274944 (current)	2022-05-05	cif/ Updating files of 7129882 Original log message: Adding full bibliography for 7129882.cif.	7129882.cif
273874	2022-03-22	cif/ Adding structures of 7129882 via cif-deposit CGI script.	7129882.cif