Crystallography Open Database

Information card for entry 2311541

Preview

Coordinates	2311541.cif
Original IUCr paper	HTML

Structure parameters

Common name	Methitural (Neraval, Thiogenal)
Chemical name	5-(1-Methylbutyl)-5-[2-(methylsulfanyl)ethyl]-2-sulfanylidene-1,3-diazinane-4,6-dione
Formula	C12 H20 N2 O2 S2
Calculated formula	C12 H20 N2 O2 S2
SMILES	S=C1NC(=O)C(C(=O)N1)(CCSC)C(CCC)C
Title of publication	Buthalital and methitural - 5,5-substituted derivatives of 2-thio-barbituric acid forming the same type of hydrogen-bonded chain.
Authors of publication	Gelbrich, Thomas; Griesser, Ulrich J.
Journal of publication	Acta crystallographica. Section E, Crystallographic communications
Year of publication	2017
Journal volume	73
Journal issue	Pt 12
Pages of publication	1908 - 1912
a	15.1873 ± 0.0002 Å
b	9.092 ± 0.0001 Å
c	20.8684 ± 0.0003 Å
α	90°
β	96.083 ± 0.001°
γ	90°
Cell volume	2865.34 ± 0.06 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0417
Residual factor for significantly intense reflections	0.0384
Weighted residual factors for significantly intense reflections	0.0818
Weighted residual factors for all reflections included in the refinement	0.0836
Goodness-of-fit parameter for all reflections included in the refinement	1.142
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
245967 (current)	2019-12-25	cif/ Adding structures of 2311540, 2311541 via cif-deposit CGI script.	2311541.cif