Crystallography Open Database

Information card for entry 4518829

Preview

Coordinates	4518829.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H29 Cl N4 O2
Calculated formula	C22 H29 Cl N4 O2
Title of publication	Dynamic Kinetic Resolution of Carboxylic Esters Catalyzed by Chiral PPY N-Oxides: Synthesis of Nonsteroidal Anti-Inflammatory Drugs and Mechanistic Insights
Authors of publication	Xie, Ming-Sheng; Li, Ning; Tian, Yin; Wu, Xiao-Xia; Deng, Yun; Qu, Gui-Rong; Guo, Hai-Ming
Journal of publication	ACS Catalysis
Year of publication	2021
Journal volume	11
Journal issue	13
Pages of publication	8183 - 8196
a	10.9084 ± 0.0001 Å
b	11.7353 ± 0.0002 Å
c	16.7685 ± 0.0002 Å
α	90°
β	90°
γ	90°
Cell volume	2146.59 ± 0.05 Å³
Cell temperature	297 K
Ambient diffraction temperature	297 K
Number of distinct elements	5
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0388
Residual factor for significantly intense reflections	0.0376
Weighted residual factors for significantly intense reflections	0.1045
Weighted residual factors for all reflections included in the refinement	0.1055
Goodness-of-fit parameter for all reflections included in the refinement	1.051
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
266958 (current)	2021-07-04	cif/ Updating files of 4518829, 4518830, 4518831 Original log message: Adding full bibliography for 4518829--4518831.cif.	4518829.cif
266685	2021-06-26	cif/ Adding structures of 4518829 via cif-deposit CGI script.	4518829.cif