Crystallography Open Database

Information card for entry 1518306

Preview

Coordinates	1518306.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H22 Cl2 N2 O7 S
Calculated formula	C20 H22 Cl2 N2 O7 S
Title of publication	Sustainable Synthesis of Thioimidazoles via Carbohydrate-Based Multicomponent Reactions.
Authors of publication	Baumann, Marcus; Baxendale, Ian R.
Journal of publication	Organic letters
Year of publication	2014
Journal volume	16
Journal issue	23
Pages of publication	6076
a	7.86783 ± 0.00013 Å
b	16.1933 ± 0.0003 Å
c	18.4016 ± 0.0003 Å
α	90°
β	90°
γ	90°
Cell volume	2344.48 ± 0.07 Å³
Cell temperature	120 K
Ambient diffraction temperature	120 K
Number of distinct elements	6
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0361
Residual factor for significantly intense reflections	0.0332
Weighted residual factors for significantly intense reflections	0.0791
Weighted residual factors for all reflections included in the refinement	0.0809
Goodness-of-fit parameter for all reflections included in the refinement	1.017
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
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.	1518306.cif
131539	2015-02-08	cif/ Updating files of 1518305, 1518306 Original log message: Adding full bibliography for 1518305--1518306.cif.	1518306.cif
127855	2014-11-22	cif/ Adding structures of 1518306 via cif-deposit CGI script.	1518306.cif