Crystallography Open Database

Information card for entry 1547859

Preview

Coordinates	1547859.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C23 H18 N2 O2 S
Calculated formula	C23 H18 N2 O2 S
SMILES	S=C1C(=C(NC(=O)c2ccccc2)Nc2c1cccc2)c1ccc(OC)cc1
Title of publication	Base-Promoted Synthesis of Quinoline-4(1H)-thiones from o-Alkynylanilines and Aroyl Isothiocyanates.
Authors of publication	Modi, Anju; Sau, Prasenjit; Patel, Bhisma K.
Journal of publication	Organic letters
Year of publication	2017
Journal volume	19
Journal issue	22
Pages of publication	6128 - 6131
a	10.817 ± 0.0004 Å
b	11.6749 ± 0.0005 Å
c	16.4638 ± 0.0006 Å
α	97.305 ± 0.002°
β	96.365 ± 0.002°
γ	108.875 ± 0.002°
Cell volume	1925.64 ± 0.13 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1108
Residual factor for significantly intense reflections	0.0511
Weighted residual factors for significantly intense reflections	0.1369
Weighted residual factors for all reflections included in the refinement	0.1783
Goodness-of-fit parameter for all reflections included in the refinement	0.913
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
204886 (current)	2018-01-06	cif/ Updating files of 1547859 Original log message: Adding full bibliography for 1547859.cif.	1547859.cif
202500	2017-11-02	cif/ Adding structures of 1547859 via cif-deposit CGI script.	1547859.cif