Crystallography Open Database

Information card for entry 7132176

Preview

Coordinates	7132176.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19 H0.25 N O4 S
Calculated formula	C19 H21 N O4 S
SMILES	S1(=O)[C@@H](N(c2ccc(OC)cc2)[C@H](c2ccccc2)C1)C(=O)OCC.S1(=O)[C@H](N(c2ccc(OC)cc2)[C@@H](c2ccccc2)C1)C(=O)OCC
Title of publication	Direct annulation between glycine derivatives and thiiranes through photoredox/iron cooperative catalysis
Authors of publication	Wang, Shutao; Gao, Yuan; Hu, Yansong; Zhou, Jintao; Chen, Zhidang; Liu, Zhao; Zhang, Yuan
Journal of publication	Chemical Communications
Year of publication	2023
a	6.61353 ± 0.00009 Å
b	27.3767 ± 0.0004 Å
c	10.14913 ± 0.00014 Å
α	90°
β	104.414 ± 0.0014°
γ	90°
Cell volume	1779.72 ± 0.04 Å³
Cell temperature	149.99 ± 0.1 K
Ambient diffraction temperature	149.99 ± 0.1 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0437
Residual factor for significantly intense reflections	0.0406
Weighted residual factors for significantly intense reflections	0.1101
Weighted residual factors for all reflections included in the refinement	0.1125
Goodness-of-fit parameter for all reflections included in the refinement	1.068
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
286655 (current)	2023-10-05	cif/ Adding structures of 7132175, 7132176 via cif-deposit CGI script.	7132176.cif