Information card for entry 1505176

Structure parameters

• Common name: theophylline:1-hydroxy-2-naphthoic acid cocrystal (1:1)
• Chemical name: theophylline 1-hydroxy-2-naphthoic acid
• Formula: C18 H16 N4 O5
• Calculated formula: C18 H16 N4 O5
• SMILES: c1[nH]c2c(n1)N(C)C(=O)N(C)C2=O.c1(c(c2ccccc2cc1)O)C(=O)O
• 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: 11.814 ± 0.003 Å
• b: 31.707 ± 0.008 Å
• c: 8.92 ± 0.002 Å
• α: 90°
• β: 98.072 ± 0.007°
• γ: 90°
• Cell volume: 3308.2 ± 1.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• 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: 0.1865
• Residual factor for significantly intense reflections: 0.0689
• Weighted residual factors for significantly intense reflections: 0.1536
• Weighted residual factors for all reflections included in the refinement: 0.2098
• Goodness-of-fit parameter for all reflections included in the refinement: 0.909
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No