Crystallography Open Database

Information card for entry 7240768

Preview

Coordinates	7240768.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H15 F3 N3 O S2
Calculated formula	C17 H15 F3 N3 O S2
SMILES	S=C1Nc2c(c3nc4n(c13)cccc4C(F)(F)F)cccc2.S(=O)(C)C
Title of publication	6π-Electrocyclization in water: microwave-assisted synthesis of polyheterocyclic-fused quinoline-2-thiones
Authors of publication	Li, Xiao-Yun; Liu, Yan; Chen, Xiao-Lan; Lu, Xin-Yuan; Liang, Xing-Xing; Zhu, Shan-Shan; Wei, Chuan-Wan; Qu, Ling-Bo; Yu, Bing
Journal of publication	Green Chemistry
Year of publication	2020
Journal volume	22
Journal issue	14
Pages of publication	4445 - 4449
a	7.145 ± 0.0006 Å
b	10.3161 ± 0.0009 Å
c	12.2769 ± 0.0011 Å
α	101.41 ± 0.003°
β	103.927 ± 0.003°
γ	93.498 ± 0.002°
Cell volume	855.32 ± 0.13 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298.15 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0629
Residual factor for significantly intense reflections	0.052
Weighted residual factors for significantly intense reflections	0.1399
Weighted residual factors for all reflections included in the refinement	0.1501
Goodness-of-fit parameter for all reflections included in the refinement	1.029
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
257612 (current)	2020-10-06	cif/ Updating files of 7240768 Original log message: Adding full bibliography for 7240768.cif.	7240768.cif
255027	2020-08-06	cif/ Updating files of 7240768 Original log message: Adding full bibliography for 7240768.cif.	7240768.cif
253349	2020-06-23	cif/ Adding structures of 7240768 via cif-deposit CGI script.	7240768.cif