Information card for entry 1505178

Structure parameters

• Common name: theophylline:acetaminophen cocrystal (1:1)
• Chemical name: theophylline:acetaminophen cocrystal (1:1)
• Formula: C15 H17 N5 O4
• Calculated formula: C15 H17 N5 O4
• SMILES: c1nc2c(C(=O)N(C)C(=O)N2C)[nH]1.c1(ccc(cc1)O)NC(=O)C
• Title of publication: The Salt−Cocrystal Continuum: The Influence of Crystal Structure on Ionization State
• Authors of publication: Childs, Scott L.; Stahly, G. Patrick; Park, Aeri
• Journal of publication: Molecular Pharmaceutics
• Year of publication: 2007
• Journal volume: 4
• Journal issue: 3
• Pages of publication: 323
• a: 8.7337 ± 0.0002 Å
• b: 15.3838 ± 0.0003 Å
• c: 11.5271 ± 0.0003 Å
• α: 90°
• β: 99.256 ± 0.002°
• γ: 90°
• Cell volume: 1528.59 ± 0.06 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0607
• Residual factor for significantly intense reflections: 0.0441
• Weighted residual factors for significantly intense reflections: 0.1221
• Weighted residual factors for all reflections included in the refinement: 0.1505
• Goodness-of-fit parameter for all reflections included in the refinement: 1.168
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No