Information card for entry 4022443

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 ų
• 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
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No