Crystallography Open Database

Information card for entry 1513431

Preview

Coordinates	1513431.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C23 H20 N O S
Calculated formula	C23 H20 N O S
SMILES	S(c1nc2c(c(c1c1ccccc1)c1ccccc1)cc(OC)cc2)C
Title of publication	Alkyltriflate-Triggered Annulation of Arylisothiocyanates and Alkynes Leading to Multiply Substituted Quinolines through Domino Electrophilic Activation.
Authors of publication	Zhao, Peng; Yan, Xiaoyu; Yin, Hang; Xi, Chanjuan
Journal of publication	Organic letters
Year of publication	2014
Journal volume	16
Journal issue	4
Pages of publication	1120 - 1123
a	22.58 ± 0.005 Å
b	11.871 ± 0.002 Å
c	16.728 ± 0.003 Å
α	90°
β	124.64 ± 0.03°
γ	90°
Cell volume	3689.1 ± 1.8 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for significantly intense reflections	0.1116
Weighted residual factors for significantly intense reflections	0.1795
Weighted residual factors for all reflections included in the refinement	0.1972
Goodness-of-fit parameter for all reflections included in the refinement	1.187
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
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1513431.cif
104554	2014-03-11	cif/ Adding structures of 1513431 via cif-deposit CGI script.	1513431.cif