Crystallography Open Database

Information card for entry 4034574

Preview

Coordinates	4034574.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H13 Cl N2 O4
Calculated formula	C16 H13 Cl N2 O4
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	16.2705 ± 0.0002 Å
b	23.0829 ± 0.0003 Å
c	16.4391 ± 0.0002 Å
α	90°
β	90°
γ	90°
Cell volume	6174.04 ± 0.13 Å³
Cell temperature	100 ± 0.1 K
Ambient diffraction temperature	100 ± 0.1 K
Number of distinct elements	5
Space group number	56
Hermann-Mauguin space group symbol	P c c n
Hall space group symbol	-P 2ab 2ac
Residual factor for all reflections	0.0698
Residual factor for significantly intense reflections	0.0557
Weighted residual factors for significantly intense reflections	0.1443
Weighted residual factors for all reflections included in the refinement	0.1564
Goodness-of-fit parameter for all reflections included in the refinement	1.023
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
223062 (current)	2019-11-04	cif/ Adding structures of 4034574 via cif-deposit CGI script.	4034574.cif