Information card for entry 4506749

Structure parameters

• Common name: Niclosamide-caffeine
• Chemical name: 2,5-dichloro-4-nitrosalicylanilide,1,3,7-trimethyl-1H-purine-2,6-dione ?
• Formula: C21 H18 Cl2 N6 O6
• Calculated formula: C21 H18 Cl2 N6 O6
• SMILES: Clc1ccc(O)c(C(=O)Nc2ccc(N(=O)=O)cc2Cl)c1.O=C1n(C)c2ncn(c2C(=O)N1C)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: 7.8756 ± 0.0004 Å
• b: 10.7632 ± 0.0006 Å
• c: 25.8869 ± 0.0013 Å
• α: 90°
• β: 96.286 ± 0.001°
• γ: 90°
• Cell volume: 2181.2 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0572
• Residual factor for significantly intense reflections: 0.0547
• Weighted residual factors for significantly intense reflections: 0.1531
• Weighted residual factors for all reflections included in the refinement: 0.1555
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No