Information card for entry 2206451

Structure parameters

• Chemical name: 6-Methyl-N-(3-oxo-1-thia-4-azaspiro[4.4]non-4-yl)imidazo[2,1-b][1,3]thiazole- 5-carboxamide monohydrate
• Formula: C14 H18 N4 O3 S2
• Calculated formula: C14 H18 N4 O3 S2
• SMILES: s1c2nc(C)c(n2cc1)C(=O)NN1C(=O)CSC21CCCC2.O
• Title of publication: 6-Methyl-<i>N</i>-(3-oxo-1-thia-4-azaspiro[4.4]non-4-yl)imidazo[2,1-<i>b</i>][1,3]thiazole-5-carboxamide monohydrate
• Authors of publication: Sema Öztürk Yıldırım; Mehmet Akkurt; Fusun Ur; Zafer Cesur; Nesrin Cesur; Frank W. Heinemann
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 8
• Pages of publication: o2357 - o2359
• a: 12.959 ± 0.005 Å
• b: 10.908 ± 0.005 Å
• c: 23.797 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3364 ± 2 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.052
• Residual factor for significantly intense reflections: 0.0345
• Weighted residual factors for significantly intense reflections: 0.0702
• Weighted residual factors for all reflections included in the refinement: 0.0762
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No