Crystallography Open Database

Information card for entry 1568539

Preview

Coordinates	1568539.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H9 N S
Calculated formula	C12 H9 N S
SMILES	s1c2c3c(ccc2nc1)cc(C)cc3
Title of publication	Hypervalent iodine-promoted twofold oxidative coupling of amines with amides and thioamides: chemoselective pathway to oxazoles and thiazoles.
Authors of publication	Nan, Jiang; Ren, Xin; Yan, Qiang; Liu, Shilei; Wang, Jing; Ma, Yangmin; Szostak, Michal
Journal of publication	Chemical science
Year of publication	2023
Journal volume	14
Journal issue	12
Pages of publication	3338 - 3345
a	7.5785 ± 0.0006 Å
b	19.2356 ± 0.0016 Å
c	13.4588 ± 0.0011 Å
α	90°
β	92.817 ± 0.002°
γ	90°
Cell volume	1959.6 ± 0.3 Å³
Cell temperature	273.15 K
Ambient diffraction temperature	273.15 K
Number of distinct elements	4
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	0.1076
Residual factor for significantly intense reflections	0.0731
Weighted residual factors for significantly intense reflections	0.15
Weighted residual factors for all reflections included in the refinement	0.1686
Goodness-of-fit parameter for all reflections included in the refinement	1.178
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
299663 (current)	2025-05-14	cif/1: Fixing some Z values and formulae	1568539.cif
282310	2023-04-04	cif/ Updating files of 1568538, 1568539 Original log message: Adding full bibliography for 1568538--1568539.cif.	1568539.cif
281163	2023-02-28	cif/ Adding structures of 1568538, 1568539 via cif-deposit CGI script.	1568539.cif