Crystallography Open Database

Information card for entry 1568538

Preview

Coordinates	1568538.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H12 N2 O
Calculated formula	C13 H12 N2 O
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	6.401 ± 0.0019 Å
b	7.613 ± 0.002 Å
c	22.401 ± 0.006 Å
α	90°
β	92.679 ± 0.01°
γ	90°
Cell volume	1090.4 ± 0.5 Å³
Cell temperature	276 ± 2 K
Ambient diffraction temperature	276 ± 2 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	0.1165
Residual factor for significantly intense reflections	0.074
Weighted residual factors for significantly intense reflections	0.168
Weighted residual factors for all reflections included in the refinement	0.1873
Goodness-of-fit parameter for all reflections included in the refinement	1.062
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
282310 (current)	2023-04-04	cif/ Updating files of 1568538, 1568539 Original log message: Adding full bibliography for 1568538--1568539.cif.	1568538.cif
281163	2023-02-28	cif/ Adding structures of 1568538, 1568539 via cif-deposit CGI script.	1568538.cif