Information card for entry 1517742

Structure parameters

• Formula: C21 H19 Cl2 N5 O4
• Calculated formula: C21 H19 Cl2 N5 O4
• SMILES: O=C1N(C(=O)N(c2nc[nH]c12)C)C.Clc1c(Nc2ccccc2CC(=O)O)c(Cl)ccc1
• Title of publication: Pharmaceutical cocrystals of diflunisal and diclofenac with theophylline.
• Authors of publication: Surov, Artem O.; Voronin, Alexander P.; Manin, Alex N.; Manin, Nikolay G.; Kuzmina, Lyudmila G.; Churakov, Andrei V.; Perlovich, German L.
• Journal of publication: Molecular pharmaceutics
• Year of publication: 2014
• Journal volume: 11
• Journal issue: 10
• Pages of publication: 3707 - 3715
• a: 7.525 ± 0.003 Å
• b: 12.138 ± 0.004 Å
• c: 12.231 ± 0.004 Å
• α: 73.505 ± 0.006°
• β: 80.547 ± 0.006°
• γ: 80.693 ± 0.006°
• Cell volume: 1048.8 ± 0.6 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0868
• Residual factor for significantly intense reflections: 0.0539
• Weighted residual factors for significantly intense reflections: 0.1239
• Weighted residual factors for all reflections included in the refinement: 0.1384
• Goodness-of-fit parameter for all reflections included in the refinement: 0.97
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No