Crystallography Open Database

Information card for entry 2311540

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Coordinates	2311540.cif
Original IUCr paper	HTML

Structure parameters

Common name	Buthalital (Bayinal, Baytinal, Thialbutal, Transithal, Ulbreval)
Chemical name	5-(2-Methylpropyl)-5-(prop-2-en-1-yl)-2-sulfanylidene-1,3-diazinane-4,6-dione
Formula	C11 H16 N2 O2 S
Calculated formula	C11 H16 N2 O2 S
SMILES	S=C1NC(=O)C(C(=O)N1)(CC=C)CC(C)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	8.7271 ± 0.0006 Å
b	11.6521 ± 0.0004 Å
c	12.54 ± 0.0008 Å
α	90°
β	96.539 ± 0.002°
γ	90°
Cell volume	1266.88 ± 0.13 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0736
Residual factor for significantly intense reflections	0.0452
Weighted residual factors for significantly intense reflections	0.0968
Weighted residual factors for all reflections included in the refinement	0.1076
Goodness-of-fit parameter for all reflections included in the refinement	1.042
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.	2311540.cif