Crystallography Open Database

Information card for entry 7127788

Preview

Coordinates	7127788.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H23 Cl3 F O2 P
Calculated formula	C28 H23 Cl3 F O2 P
SMILES	ClC(Cl)Cl.P(=O)([C@@](F)(C(=O)c1ccc(cc1)C)c1ccccc1)(c1ccccc1)c1ccccc1
Title of publication	The organocatalytic enantiodivergent fluorination of β-ketodiaryl-phosphine oxides for the construction of carbon-fluorine quaternary stereocenters.
Authors of publication	Xie, Shaolei; He, Zhi-Juan; Zhang, Ling-Hui; Huang, Bo-Lun; Chen, Xiao-Wei; Zhan, Zong-Song; Zhang, Fu-Min
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2021
Journal volume	57
Journal issue	16
Pages of publication	2069 - 2072
a	9.9203 ± 0.0002 Å
b	9.7787 ± 0.0002 Å
c	13.8908 ± 0.0003 Å
α	90°
β	103.935 ± 0.002°
γ	90°
Cell volume	1307.86 ± 0.05 Å³
Cell temperature	172.9 ± 0.1 K
Ambient diffraction temperature	172.9 ± 0.1 K
Number of distinct elements	6
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0414
Residual factor for significantly intense reflections	0.0404
Weighted residual factors for significantly intense reflections	0.1077
Weighted residual factors for all reflections included in the refinement	0.1089
Goodness-of-fit parameter for all reflections included in the refinement	1.047
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
262485 (current)	2021-03-05	cif/ Updating files of 7127787, 7127788, 7127789, 7127790, 7127791, 7127792, 7127793, 7127794 Original log message: Adding full bibliography for 7127787--7127794.cif.	7127788.cif
260894	2021-01-11	cif/ Adding structures of 7127787, 7127788, 7127789, 7127790, 7127791, 7127792, 7127793, 7127794 via cif-deposit CGI script.	7127788.cif