Crystallography Open Database

Information card for entry 7241661

Preview

Coordinates	7241661.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H14 N2 O2 S
Calculated formula	C16 H14 N2 O2 S
SMILES	S(=O)(=O)(Nc1ncc2c(c1)cccc2)c1ccc(cc1)C
Title of publication	A facile metal-free one-pot synthesis of 3-aminoisoquinolines by intramolecular transannulation of 1-sulfonyl-4-(2-aminomethylphenyl)-1,2,3-triazoles
Authors of publication	Shang, Hai; Li, Ling-Yu; Tian, Yu; Jia, Hong-Mei; Zou, Zhong-Mei
Journal of publication	RSC Advances
Year of publication	2020
Journal volume	10
Journal issue	64
Pages of publication	39067 - 39071
a	11.8959 ± 0.0004 Å
b	11.5231 ± 0.0004 Å
c	10.6044 ± 0.0004 Å
α	90°
β	102.613 ± 0.004°
γ	90°
Cell volume	1418.55 ± 0.09 Å³
Cell temperature	112.05 ± 0.1 K
Ambient diffraction temperature	112.05 ± 0.1 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0494
Residual factor for significantly intense reflections	0.0399
Weighted residual factors for significantly intense reflections	0.0934
Weighted residual factors for all reflections included in the refinement	0.1001
Goodness-of-fit parameter for all reflections included in the refinement	1.047
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
259579 (current)	2020-12-06	cif/ Adding structures of 7241661 via cif-deposit CGI script.	7241661.cif