Crystallography Open Database

Information card for entry 4035312

Preview

Coordinates	4035312.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C8 H9 N3 S
Calculated formula	C8 H9 N3 S
SMILES	S1N=c2n(/C1=N/CC)cccc2
Title of publication	Copper-Catalyzed Aerobic Oxidative [3+2] Annulation for the Synthesis of 5-Amino/Imino-Substituted 1,2,4-Thiadiazoles through C-N/N-S Bond Formation.
Authors of publication	Yu, Wentao; Huang, Yubing; Li, Jianxiao; Tang, Xiaodong; Wu, Wanqing; Jiang, Huanfeng
Journal of publication	The Journal of organic chemistry
Year of publication	2018
Journal volume	83
Journal issue	16
Pages of publication	9334 - 9343
a	3.9658 ± 0.0003 Å
b	17.1192 ± 0.0013 Å
c	12.3386 ± 0.0011 Å
α	90°
β	92.913 ± 0.008°
γ	90°
Cell volume	836.6 ± 0.12 Å³
Cell temperature	100 ± 0.1 K
Ambient diffraction temperature	100 ± 0.1 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	0.0507
Residual factor for significantly intense reflections	0.0421
Weighted residual factors for significantly intense reflections	0.0893
Weighted residual factors for all reflections included in the refinement	0.0932
Goodness-of-fit parameter for all reflections included in the refinement	1.09
Diffraction radiation probe	x-ray
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
226776 (current)	2019-11-11	cif/ Adding structures of 4035312 via cif-deposit CGI script.	4035312.cif