Crystallography Open Database

Information card for entry 7156008

Preview

Coordinates	7156008.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H8 I N S
Calculated formula	C12 H8 I N S
SMILES	Ic1c2cc3c(nc2sc1)ccc(c3)C
Title of publication	Synthesis of thieno[2,3-b]quinoline and selenopheno[2,3-b]quinoline derivatives via iodocyclization reaction and a DFT mechanistic study.
Authors of publication	Sonawane, Amol D.; Garud, Dinesh R.; Udagawa, Taro; Koketsu, Mamoru
Journal of publication	Organic & biomolecular chemistry
Year of publication	2018
Journal volume	16
Journal issue	2
Pages of publication	245 - 255
a	14.189 ± 0.014 Å
b	4.122 ± 0.004 Å
c	19.078 ± 0.019 Å
α	90°
β	96.17 ± 0.012°
γ	90°
Cell volume	1109.4 ± 1.9 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/a 1
Hall space group symbol	-P 2yab
Residual factor for all reflections	0.0607
Residual factor for significantly intense reflections	0.047
Weighted residual factors for significantly intense reflections	0.1189
Weighted residual factors for all reflections included in the refinement	0.1346
Goodness-of-fit parameter for all reflections included in the refinement	0.809
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
230713 (current)	2019-11-17	cif/ Updating files of 7156008 Original log message: Adding full bibliography for 7156008.cif.	7156008.cif
203965	2017-12-05	cif/ Adding structures of 7156008 via cif-deposit CGI script.	7156008.cif