Information card for entry 2019615

Structure parameters

• Chemical name: 5-Chloro-<i>N</i>-(2-chloro-4-nitrophenyl)-2-hydroxybenzenecarboxamide
• Formula: C14 H12 Cl2 N2 O5
• Calculated formula: C14 H12 Cl2 N2 O5
• SMILES: Clc1c(NC(=O)c2cc(Cl)ccc2O)ccc(c1)N(=O)=O.OC
• Title of publication: Niclosamide methanol solvate and niclosamide hydrate: structure, solvent inclusion mode and implications for properties
• Authors of publication: Harriss, Bethany I.; Wilson, Claire; Radosavljevic Evans, Ivana
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 8
• a: 3.74 ± 0.008 Å
• b: 17.42 ± 0.04 Å
• c: 22.18 ± 0.05 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1445 ± 6 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.118
• Residual factor for significantly intense reflections: 0.0952
• Weighted residual factors for all reflections: 0.1071
• Weighted residual factors for significantly intense reflections: 0.1029
• Weighted residual factors for all reflections included in the refinement: 0.1029
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1948
• Diffraction radiation wavelength: 0.6889 Å
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes