Crystallography Open Database

Information card for entry 7153872

Preview

Coordinates	7153872.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H11 N3 O2 S
Calculated formula	C17 H11 N3 O2 S
SMILES	s1c2nc(c3ccccc3)c(n2cc1)c1ccc(N(=O)=O)cc1
Title of publication	Palladium-catalyzed microwave-assisted direct arylation of imidazo[2,1-b]thiazoles with aryl bromides: synthesis and mechanistic study.
Authors of publication	Zhu, Yi-Shuo; Shi, Benyi; Fang, Ran; Wang, Xiaoxuan; Jing, Huanwang
Journal of publication	Organic & biomolecular chemistry
Year of publication	2014
Journal volume	12
Journal issue	30
Pages of publication	5773 - 5780
a	18.3921 ± 0.0007 Å
b	18.3921 ± 0.0007 Å
c	23.2883 ± 0.0017 Å
α	90°
β	90°
γ	120°
Cell volume	6822.3 ± 0.6 Å³
Cell temperature	296.24 ± 0.11 K
Ambient diffraction temperature	296.24 ± 0.11 K
Number of distinct elements	5
Space group number	145
Hermann-Mauguin space group symbol	P 32
Hall space group symbol	P 32
Residual factor for all reflections	0.1152
Residual factor for significantly intense reflections	0.0619
Weighted residual factors for significantly intense reflections	0.1226
Weighted residual factors for all reflections included in the refinement	0.1433
Goodness-of-fit parameter for all reflections included in the refinement	1.11
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
180324 (current)	2016-03-26	cif/7/15/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/15/38.	7153872.cif
121747	2014-08-08	cif/ Updating files of 7153872 Original log message: Adding full bibliography for 7153872.cif.	7153872.cif
115588	2014-06-04	cif/ Adding structures of 7153872 via cif-deposit CGI script.	7153872.cif