Information card for entry 4506751

Structure parameters

• Common name: Niclosamide-theophylline
• Chemical name: 2,5-dichloro-4-nitrosalicylanilide, 1,3-dimethyl-7H-purine-2,6-dione ?
• Formula: C20 H16 Cl2 N6 O6
• Calculated formula: C20 H16 Cl2 N6 O6
• SMILES: Clc1c(NC(=O)c2c(O)ccc(Cl)c2)ccc(c1)N(=O)=O.O=C1N(C(=O)N(c2nc[nH]c12)C)C
• Title of publication: Pharmaceutical Cocrystals of Niclosamide
• Authors of publication: Sanphui, Palash; Kumar, S. Sudalai; Nangia, Ashwini
• Journal of publication: Crystal Growth & Design
• Year of publication: 2012
• Journal volume: 12
• Journal issue: 9
• Pages of publication: 4588
• a: 9.1371 ± 0.0007 Å
• b: 10.8809 ± 0.0009 Å
• c: 22.4497 ± 0.0017 Å
• α: 90°
• β: 99.924 ± 0.008°
• γ: 90°
• Cell volume: 2198.6 ± 0.3 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: 0.1273
• Residual factor for significantly intense reflections: 0.0614
• Weighted residual factors for significantly intense reflections: 0.1032
• Weighted residual factors for all reflections included in the refinement: 0.1358
• Goodness-of-fit parameter for all reflections included in the refinement: 0.998
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No