Information card for entry 2209794

Structure parameters

• Chemical name: 1-(4-Chloro-1,3-benzothiazol-2-yl)-3-propylurea monohydrate
• Formula: C11 H14 Cl N3 O2 S
• Calculated formula: C11 H14 Cl N3 O2 S
• SMILES: Clc1c2nc(sc2ccc1)NC(=O)NCCC.O
• Title of publication: 1-(4-Chloro-1,3-benzothiazol-2-yl)-3-propylurea monohydrate
• Authors of publication: Bing Liu; Ke-Jian Li; Hai-Bin Song; Qiang Liu
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 8
• Pages of publication: o3322 - o3323
• a: 6.8742 ± 0.0015 Å
• b: 7.2537 ± 0.0016 Å
• c: 14.729 ± 0.002 Å
• α: 97.509 ± 0.005°
• β: 94.6 ± 0.008°
• γ: 111.419 ± 0.008°
• Cell volume: 671.3 ± 0.2 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: 0.0537
• Residual factor for significantly intense reflections: 0.0371
• Weighted residual factors for significantly intense reflections: 0.0951
• Weighted residual factors for all reflections included in the refinement: 0.1049
• Goodness-of-fit parameter for all reflections included in the refinement: 1.011
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes