Information card for entry 2300060

Structure parameters

• Formula: C14 H11 Cl2 N O2
• Calculated formula: C14 H7 Cl2 N O2
• SMILES: c1(ccccc1Nc1c(cccc1Cl)Cl)CC(=O)O
• Title of publication: Structure determination of diclofenac in a diclofenac-containing chitosan matrix using conventional X-ray powder diffraction data
• Authors of publication: Muangsin, Nongnuj; Prajuabsook, Malee; Chimsook, Pitiporn; Chantarasiri, Nuanphun; Siraleartmukul, Krisana; Chaichit, Narongsak; Hannongbua, Supot
• Journal of publication: Journal of Applied Crystallography
• Year of publication: 2004
• Journal volume: 37
• Journal issue: 2
• Pages of publication: 288 - 294
• a: 20.298 ± 0.004 Å
• b: 6.993 ± 0.004 Å
• c: 20.107 ± 0.004 Å
• α: 90 ± 0.02°
• β: 109.6 ± 0.02°
• γ: 90 ± 0.02°
• Cell volume: 2688.7 ± 1.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0886
• Residual factor for significantly intense reflections: 0.0596
• Weighted residual factors for significantly intense reflections: 0.1189
• Weighted residual factors for all reflections included in the refinement: 0.1349
• Goodness-of-fit parameter for all reflections included in the refinement: 0.81
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No