Crystallography Open Database

Information card for entry 1560129

Preview

Coordinates	1560129.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H19 N O3 S Se
Calculated formula	C22 H19 N O3 S Se
SMILES	[Se](c1ccccc1)C[C@H]1OC(=N\S(=O)(=O)c2ccc(cc2)C)/c2c1cccc2
Title of publication	The sunlight-promoted aerobic selective cyclization of olefinic amides and diselenides
Authors of publication	Hua, Jiawei; Bian, Mixue; Ma, Tao; Yang, Man; He, Wei; Yang, Zhao; Liu, ChengKou; Fang, Zheng; Guo, Kai
Journal of publication	Catalysis Science & Technology
Year of publication	2021
Journal volume	11
Journal issue	6
Pages of publication	2299 - 2305
a	7.2473 ± 0.0001 Å
b	12.2693 ± 0.0002 Å
c	10.9251 ± 0.0001 Å
α	90°
β	90.353 ± 0.001°
γ	90°
Cell volume	971.43 ± 0.02 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0306
Residual factor for significantly intense reflections	0.0304
Weighted residual factors for significantly intense reflections	0.081
Weighted residual factors for all reflections included in the refinement	0.0812
Goodness-of-fit parameter for all reflections included in the refinement	0.989
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
263614 (current)	2021-04-05	cif/ Updating files of 1560129, 1560130 Original log message: Adding full bibliography for 1560129--1560130.cif.	1560129.cif
261126	2021-01-22	cif/ Adding structures of 1560129, 1560130 via cif-deposit CGI script.	1560129.cif