Information card for entry 2212751

Structure parameters

• Chemical name: theophylline‒2,4-dihydroxybenzoic acid‒water (1/1/1)
• Formula: C14 H16 N4 O7
• Calculated formula: C14 H16 N4 O7
• SMILES: N1(C(=O)c2[nH]cnc2N(C1=O)C)C.O=C(O)c1c(O)cc(O)cc1.O
• Title of publication: Theophylline‒2,4-dihydroxybenzoic acid‒water (1/1/1)
• Authors of publication: Wang, Zi-Liang; Wei, Lin-Heng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 4
• Pages of publication: o1681 - o1682
• a: 10.1984 ± 0.0012 Å
• b: 13.4881 ± 0.0016 Å
• c: 11.4941 ± 0.0013 Å
• α: 90°
• β: 97.116 ± 0.002°
• γ: 90°
• Cell volume: 1568.9 ± 0.3 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.0692
• Residual factor for significantly intense reflections: 0.0519
• Weighted residual factors for significantly intense reflections: 0.1282
• Weighted residual factors for all reflections included in the refinement: 0.1377
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes