Crystallography Open Database

Information card for entry 7216765

Preview

Coordinates	7216765.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H18 N4 S
Calculated formula	C18 H18 N4 S
Title of publication	Manganese(ii) chloride catalyzed highly efficient one-pot synthesis of propargylamines and fused triazoles via three-component coupling reaction under solvent-free condition
Authors of publication	Afraj, Shakil N.; Chen, Chinpiao; Lee, Gene-Hsian
Journal of publication	RSC Advances
Year of publication	2014
Journal volume	4
Journal issue	50
Pages of publication	26301
a	13.208 ± 0.0002 Å
b	14.389 ± 0.0002 Å
c	16.8169 ± 0.0002 Å
α	90°
β	90°
γ	90°
Cell volume	3196.05 ± 0.08 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	4
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0718
Residual factor for significantly intense reflections	0.04
Weighted residual factors for significantly intense reflections	0.0905
Weighted residual factors for all reflections included in the refinement	0.1053
Goodness-of-fit parameter for all reflections included in the refinement	1.023
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
180498 (current)	2016-03-26	cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/67.	7216765.cif
118046	2014-06-25	cif/ Adding structures of 7216765 via cif-deposit CGI script.	7216765.cif