Information card for entry 2209709

Structure parameters

• Chemical name: 1-Butyl-3-(4-chlorobenzo[<i>d</i>]thiazol-2-yl)urea hydrate
• Formula: C12 H16 Cl N3 O2 S
• Calculated formula: C12 H16 Cl N3 O2 S
• SMILES: Clc1cccc2sc(nc12)NC(=O)NCCCC.O
• Title of publication: 1-Butyl-3-(4-chloro-1,3-benzothiazol-2-yl)urea monohydrate
• Authors of publication: Ke-Jian Li; Shu-Rong Ban; Xiao-Feng Cheng; Hong-Jun Liu; Wen-Bin Chen
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 7
• Pages of publication: o2755 - o2756
• a: 7.0075 ± 0.0016 Å
• b: 7.6324 ± 0.0018 Å
• c: 14.826 ± 0.003 Å
• α: 96.568 ± 0.004°
• β: 91.451 ± 0.004°
• γ: 114.775 ± 0.004°
• Cell volume: 712.9 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.051
• Residual factor for significantly intense reflections: 0.035
• Weighted residual factors for significantly intense reflections: 0.086
• Weighted residual factors for all reflections included in the refinement: 0.096
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes