Crystallography Open Database

Information card for entry 4026894

Preview

Coordinates	4026894.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	(E)-2-(1-(5-oxo-1-phenyl-3-propyl-2-thioxoimidazolidin-4-yl)ethylidene)- hydrazinecarboxamide x ethanol
Formula	C17 H25 N5 O3 S
Calculated formula	C17 H25 N5 O3 S
Title of publication	Powerful Approach to Heterocyclic Skeletal Diversity by Sequential Three-Component Reaction of Amines, Isothiocyanates, and 1,2-Diaza-1,3-dienes
Authors of publication	Orazio A. Attanasi; Silvia Bartoccini; Gianfranco Favi; Gianluca Giorgi; Francesca Romana Perrulli; Stefania Santeusanio
Journal of publication	Journal of Organic Chemistry
Year of publication	2012
Journal volume	77
Pages of publication	1161 - 1167
a	8.4371 ± 0.0003 Å
b	8.7423 ± 0.0003 Å
c	14.5956 ± 0.0007 Å
α	105.766 ± 0.003°
β	98.497 ± 0.004°
γ	99.551 ± 0.003°
Cell volume	1000.39 ± 0.07 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0655
Residual factor for significantly intense reflections	0.0429
Weighted residual factors for significantly intense reflections	0.1175
Weighted residual factors for all reflections included in the refinement	0.1247
Goodness-of-fit parameter for all reflections included in the refinement	1.006
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
178447 (current)	2016-03-21	cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/68.	4026894.cif
80952	2013-04-11	cif/ Adding structures of 4026894 via cif-deposit CGI script.	4026894.cif