Information card for entry 2021130

Structure parameters

• Common name: Theophylline‒3,4-dihydroxybenzoic acid (1/1)
• Chemical name: 1,3-Dimethyl-2,3,6,7-tetrahydro-1<i>H</i>-purine-2,6-dione‒\ 3,4-dihydroxybenzoic acid (1/1)
• Formula: C14 H14 N4 O6
• Calculated formula: C14 H14 N4 O6
• SMILES: c1(cc(c(cc1)O)O)C(=O)O.C1(=O)N(c2c(C(=O)N1C)[nH]cn2)C
• Title of publication: Binary polymorphic cocrystals: an update on the available literature in the Cambridge Structural Database, including a new polymorph of the pharmaceutical 1:1 cocrystal theophylline‒3,4-dihydroxybenzoic acid
• Authors of publication: Mnguni, Malitsatsi J.; Michael, Joseph P.; Lemmerer, Andreas
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2018
• Journal volume: 74
• Journal issue: 6
• a: 6.7095 ± 0.0003 Å
• b: 13.7764 ± 0.0006 Å
• c: 30.7205 ± 0.0015 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2839.6 ± 0.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.1007
• Residual factor for significantly intense reflections: 0.0478
• Weighted residual factors for significantly intense reflections: 0.1007
• Weighted residual factors for all reflections included in the refinement: 0.1229
• Goodness-of-fit parameter for all reflections included in the refinement: 0.999
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes