Crystallography Open Database

Information card for entry 4518831

Preview

Coordinates	4518831.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C55 H65 Cl3 N8 O5
Calculated formula	C55 H65 Cl3 N8 O5
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	14.6667 ± 0.0002 Å
b	15.3682 ± 0.0002 Å
c	23.1466 ± 0.0003 Å
α	90°
β	90°
γ	90°
Cell volume	5217.26 ± 0.12 Å³
Cell temperature	170 ± 0.1 K
Ambient diffraction temperature	170 ± 0.1 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	0.0519
Residual factor for significantly intense reflections	0.0503
Weighted residual factors for significantly intense reflections	0.1373
Weighted residual factors for all reflections included in the refinement	0.1391
Goodness-of-fit parameter for all reflections included in the refinement	1.037
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
266958 (current)	2021-07-04	cif/ Updating files of 4518829, 4518830, 4518831 Original log message: Adding full bibliography for 4518829--4518831.cif.	4518831.cif
266687	2021-06-26	cif/ Adding structures of 4518831 via cif-deposit CGI script.	4518831.cif