Information card for entry 2018658

Structure parameters

• Chemical name: (<i>Z</i>)-5-[(5-Methyl-1<i>H</i>-imidazol-4-yl)methylidene]-2-sulfanylidene- 1,3-thiazolidin-4-one monohydrate
• Formula: C8 H9 N3 O2 S2
• Calculated formula: C8 H9 N3 O2 S2
• SMILES: S1C(=S)NC(=O)C\1=C\c1nc[nH]c1C.O
• Title of publication: (<i>Z</i>)-5-[(5-Methyl-1<i>H</i>-imidazol-4-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one monohydrate: a three-dimensional hydrogen-bonded framework structure
• Authors of publication: Insuasty, Alberto; Insuasty, Braulio; Cobo, Justo; Glidewell, Christopher
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 11
• Pages of publication: o468 - o471
• a: 7.411 ± 0.0006 Å
• b: 16.2739 ± 0.0018 Å
• c: 17.201 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2074.5 ± 0.4 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.1104
• Residual factor for significantly intense reflections: 0.0555
• Weighted residual factors for significantly intense reflections: 0.1342
• Weighted residual factors for all reflections included in the refinement: 0.1636
• Goodness-of-fit parameter for all reflections included in the refinement: 1.08
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes