Crystallography Open Database

Information card for entry 1567095

Preview

Coordinates	1567095.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C35 H24 N2 O9 S4
Calculated formula	C35 H30 N2 O9 S4
SMILES	S(=O)(=O)(N(S(=O)(=O)c1ccccc1)C1=C(C(N(S(=O)(=O)c2ccccc2)S(=O)(=O)c2ccccc2)C1)c1ccc(OC)cc1)c1ccccc1
Title of publication	Copper-catalyzed radical cascade reaction of simple cyclobutanes: synthesis of highly functionalized cyclobutene derivatives.
Authors of publication	Liu, Chunyang; Shangguan, Xiaoyan; Li, Yan; Zhang, Qian
Journal of publication	Chemical science
Year of publication	2022
Journal volume	13
Journal issue	26
Pages of publication	7886 - 7891
a	12.807 Å
b	13.731 Å
c	20.965 Å
α	90°
β	110.6°
γ	90°
Cell volume	3451.02 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
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	0.0743
Residual factor for significantly intense reflections	0.055
Weighted residual factors for significantly intense reflections	0.1255
Weighted residual factors for all reflections included in the refinement	0.1402
Goodness-of-fit parameter for all reflections included in the refinement	1.038
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
277102 (current)	2022-08-06	cif/ Updating files of 1567095, 1567096 Original log message: Adding full bibliography for 1567095--1567096.cif.	1567095.cif
275973	2022-06-12	cif/ Adding structures of 1567095, 1567096 via cif-deposit CGI script.	1567095.cif