Information card for entry 4506752

Structure parameters

• Common name: Niclosamide-theophylline-acetonitrile solvate
• Chemical name: 2,5-dichloro-4-nitrosalicylanilide, 1,3-dimethyl-7H-purine-2,6-dione, acetonitrile solvate ?
• Formula: C22 H19 Cl2 N7 O6
• Calculated formula: C22 H19 Cl2 N7 O6
• SMILES: Clc1ccc(O)c(C(=O)Nc2c(Cl)cc(N(=O)=O)cc2)c1.CC#N.O=C1c2[nH]cnc2N(C(=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: 8.579 ± 0.003 Å
• b: 10.733 ± 0.004 Å
• c: 13.216 ± 0.005 Å
• α: 105.579 ± 0.006°
• β: 94.104 ± 0.006°
• γ: 96.024 ± 0.006°
• Cell volume: 1159.4 ± 0.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.096
• Residual factor for significantly intense reflections: 0.0526
• Weighted residual factors for significantly intense reflections: 0.1394
• Weighted residual factors for all reflections included in the refinement: 0.1728
• Goodness-of-fit parameter for all reflections included in the refinement: 1.092
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No