Crystallography Open Database

Information card for entry 4518548

Preview

Coordinates	4518548.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	z
Formula	C32 H33 N O5 S2
Calculated formula	C32 H33 N O5 S2
Title of publication	Chiral Selenide-Catalyzed, Highly Regio- and Enantioselective Intermolecular Thioarylation of Alkenes with Phenols
Authors of publication	Zhang, Yuanyuan; Liang, Yaoyu; Zhao, Xiaodan
Journal of publication	ACS Catalysis
Year of publication	2021
Journal volume	11
Journal issue	6
Pages of publication	3755 - 3761
a	9.0104 ± 0.0006 Å
b	16.6022 ± 0.001 Å
c	18.9828 ± 0.0011 Å
α	90°
β	90°
γ	90°
Cell volume	2839.7 ± 0.3 Å³
Cell temperature	150 K
Ambient diffraction temperature	150.15 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	0.0414
Residual factor for significantly intense reflections	0.0359
Weighted residual factors for significantly intense reflections	0.0902
Weighted residual factors for all reflections included in the refinement	0.0924
Goodness-of-fit parameter for all reflections included in the refinement	1.091
Diffraction radiation wavelength	1.34138 Å
Diffraction radiation type	GaKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
263577 (current)	2021-04-04	cif/ Updating files of 4518548 Original log message: Adding full bibliography for 4518548.cif.	4518548.cif
262974	2021-03-11	cif/ Adding structures of 4518548 via cif-deposit CGI script.	4518548.cif