Crystallography Open Database

Information card for entry 4105207

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Structure parameters

Formula	C15 H20 N2 S
Calculated formula	C15 H20 N2 S
SMILES	C1(C)(C)NC(=S)C(=CN1C(C)C)c1ccccc1
Title of publication	Efficient One-Pot Synthesis of 2,3-Dihydropyrimidinthiones via Multicomponent Coupling of Terminal Alkynes, Elemental Sulfur, and Carbodiimides
Authors of publication	Zitao Wang; Yang Wang; Wen-Xiong Zhang; Zhaomin Hou; Zhenfeng Xi
Journal of publication	Journal of the American Chemical Society
Year of publication	2009
Journal volume	131
Pages of publication	15108 - 15109
a	12.589 ± 0.002 Å
b	14.928 ± 0.003 Å
c	15.567 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	2925.5 ± 0.9 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	4
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0704
Residual factor for significantly intense reflections	0.0379
Weighted residual factors for significantly intense reflections	0.0661
Weighted residual factors for all reflections included in the refinement	0.0713
Goodness-of-fit parameter for all reflections included in the refinement	1.052
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
201982 (current)	2017-10-13	cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	4105207.cif
178798	2016-03-21	cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/52.	4105207.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4105207.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4105207.cif
30401	2011-11-12	../uploads/cif-deposit/cod/cif Adding structures of 4105207 via cif-deposit CGI script.	4105207.cif