Crystallography Open Database

Information card for entry 4022448

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Structure parameters

Chemical name	7-benzyl-6,7-dihydro-5H-imidazo[2,1-c][1,2,4]thiadiazol-3-thione
Formula	C11 H11 N3 S2
Calculated formula	C11 H11 N3 S2
SMILES	S=C1SN=C2N1CCN2Cc1ccccc1
Title of publication	Synthesis, Molecular Structure, and Applications of 2-Hydroxylamino-4,5-dihydroimidazolium-O-sulfonate to the Synthesis of Novel Heterocyclic Ring Systems
Authors of publication	Franciszek Sączewski; Jarosław Sączewski; Maria Gdaniec
Journal of publication	Journal of Organic Chemistry
Year of publication	2003
Journal volume	68
Pages of publication	4791 - 4796
a	6.6652 ± 0.0005 Å
b	8.1833 ± 0.0008 Å
c	11.246 ± 0.0008 Å
α	83.311 ± 0.007°
β	77.601 ± 0.006°
γ	69.863 ± 0.008°
Cell volume	561.86 ± 0.08 Å³
Cell temperature	130 ± 2 K
Ambient diffraction temperature	130 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0378
Residual factor for significantly intense reflections	0.0329
Weighted residual factors for significantly intense reflections	0.0837
Weighted residual factors for all reflections included in the refinement	0.0875
Goodness-of-fit parameter for all reflections included in the refinement	1.06
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Duplicate of	4022443
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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