Crystallography Open Database

Information card for entry 4034575

Preview

Coordinates	4034575.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H10 Cl F3 O2
Calculated formula	C16 H10 Cl F3 O2
SMILES	Cl[C@@H]1c2c(C(=O)O[C@H]1c1ccccc1)cc(cc2)C(F)(F)F.Cl[C@H]1c2c(C(=O)O[C@@H]1c1ccccc1)cc(cc2)C(F)(F)F
Title of publication	Regioselective Chlorolactonization of Styrene-Type Carboxylic Esters and Amides via PhICl<sub>2</sub>-Mediated Oxidative C-O/C-Cl Bond Formations.
Authors of publication	Xing, Linlin; Zhang, Yong; Zhang, Yilin; Ai, Zhenkang; Li, Xuemin; Du, Yunfei; Deng, Jun; Zhao, Kang
Journal of publication	The Journal of organic chemistry
Year of publication	2019
Journal volume	84
Journal issue	21
Pages of publication	13832 - 13840
a	8.30352 ± 0.00008 Å
b	8.62547 ± 0.00011 Å
c	10.50067 ± 0.00011 Å
α	106.302 ± 0.001°
β	101.893 ± 0.0009°
γ	103.836 ± 0.001°
Cell volume	670.1 ± 0.015 Å³
Cell temperature	160 ± 0.1 K
Ambient diffraction temperature	160 ± 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	0.0298
Residual factor for significantly intense reflections	0.0282
Weighted residual factors for significantly intense reflections	0.0752
Weighted residual factors for all reflections included in the refinement	0.0778
Goodness-of-fit parameter for all reflections included in the refinement	1.08
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
223063 (current)	2019-11-04	cif/ Adding structures of 4034575 via cif-deposit CGI script.	4034575.cif