Crystallography Open Database

Information card for entry 7248335

Preview

Coordinates	7248335.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H17 Cl N2 O S
Calculated formula	C22 H17 Cl N2 O S
SMILES	Clc1c(CN2C(=N\c3ccccc3)\SC(C2=O)c2ccccc2)cccc1
Title of publication	Visible-light-driven three-component annulation for the synthesis of highly functionalized 2-iminothiazolidin-4-ones without photocatalysts
Authors of publication	Yang, Beining; Wang, Yatang; Yang, Xiaojuan; Li, Yinyin; Zhang, Zhiying; Hua, Xiaofeng; Ouyang, Lu; Zheng, Lvyin; Guo, Wei
Journal of publication	Green Chemistry
Year of publication	2024
Journal volume	26
Journal issue	8
Pages of publication	4477 - 4483
a	5.71587 ± 0.00008 Å
b	16.8188 ± 0.0003 Å
c	20.0111 ± 0.0003 Å
α	90°
β	90.7375 ± 0.0013°
γ	90°
Cell volume	1923.59 ± 0.05 Å³
Cell temperature	293.15 K
Ambient diffraction temperature	293.15 K
Number of distinct elements	6
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	0.0704
Residual factor for significantly intense reflections	0.0685
Weighted residual factors for significantly intense reflections	0.1857
Weighted residual factors for all reflections included in the refinement	0.1876
Goodness-of-fit parameter for all reflections included in the refinement	1.008
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
291661 (current)	2024-05-05	cif/ Updating files of 7248335 Original log message: Adding full bibliography for 7248335.cif.	7248335.cif
290620	2024-03-24	cif/ Adding structures of 7248335 via cif-deposit CGI script.	7248335.cif