Information card for entry 2019941

Structure parameters

• Common name: niclosamide monohydrate A
• Chemical name: 5-chloro-<i>N</i>-(2-chloro-4-nitrophenyl)-2-hydroxybenzamide monohydrate
• Formula: C13 H10 Cl2 N2 O5
• Calculated formula: C13 H10 Cl2 N2 O5
• SMILES: Clc1c(NC(=O)c2cc(Cl)ccc2O)ccc(N(=O)=O)c1.O
• Title of publication: Expanding the structural landscape of niclosamide: a high <i>Z</i>' polymorph, two new solvates and monohydrate H~<i>A~</i>
• Authors of publication: Sovago, Ioana; Bond, Andrew D.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 5
• Pages of publication: 394 - 401
• a: 3.81342 ± 0.00019 Å
• b: 16.1428 ± 0.0007 Å
• c: 23.065 ± 0.0011 Å
• α: 90°
• β: 92.874 ± 0.002°
• γ: 90°
• Cell volume: 1418.08 ± 0.12 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.014
• Goodness-of-fit parameter for all reflections: 1.42
• Method of determination: powder diffraction
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes