Information card for entry 2230311

Structure parameters

• Chemical name: {[(1,3-Benzothiazol-2-yl)aminocarbonyl]methyl} piperidine-1-carbodithioate monohydrate
• Formula: C15 H19 N3 O2 S3
• Calculated formula: C15 H19 N3 O2 S3
• SMILES: s1c2ccccc2nc1NC(=O)CSC(=S)N1CCCCC1.O
• Title of publication: [(1,3-Benzothiazol-2-yl)aminocarbonyl]methyl piperidine-1-carbodithioate monohydrate
• Authors of publication: Lu, Xu-Jia; Zhao, Hong-Bin; Chen, Liang; Yang, De-Liang; Wang, Bang-Ying
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 6
• Pages of publication: o1488
• a: 10.6326 ± 0.0003 Å
• b: 12.0735 ± 0.0003 Å
• c: 14.7824 ± 0.0004 Å
• α: 90°
• β: 113.133 ± 0.002°
• γ: 90°
• Cell volume: 1745.08 ± 0.08 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.039
• Residual factor for significantly intense reflections: 0.0336
• Weighted residual factors for significantly intense reflections: 0.0905
• Weighted residual factors for all reflections included in the refinement: 0.0948
• Goodness-of-fit parameter for all reflections included in the refinement: 1.105
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes