Crystallography Open Database

Information card for entry 7132175

Preview

Coordinates	7132175.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H18 I N O2 S
Calculated formula	C18 H18 I N O2 S
SMILES	Ic1ccc(N2[C@H](CS[C@@H]2C(=O)OCC)c2ccccc2)cc1.Ic1ccc(N2[C@@H](CS[C@H]2C(=O)OCC)c2ccccc2)cc1
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	8.96313 ± 0.00011 Å
b	6.06546 ± 0.00008 Å
c	32.0458 ± 0.0003 Å
α	90°
β	91.1858 ± 0.001°
γ	90°
Cell volume	1741.81 ± 0.04 Å³
Cell temperature	150 ± 0.1 K
Ambient diffraction temperature	150 ± 0.1 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0421
Residual factor for significantly intense reflections	0.0412
Weighted residual factors for significantly intense reflections	0.1161
Weighted residual factors for all reflections included in the refinement	0.1172
Goodness-of-fit parameter for all reflections included in the refinement	1.064
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.	7132175.cif