Information card for entry 2311903

Structure parameters

• Common name: 2,6-Diaminopyridine‒theophylline (1/1)
• Chemical name: 2,6-Diaminopyridine‒1,3-dimethyl-7<i>H</i>-purine-2,6-dione (1/1)
• Formula: C12 H15 N7 O2
• Calculated formula: C12 H15 N7 O2
• SMILES: c1(cccc(n1)N)N.CN1C(=O)N(C)c2c(C1=O)[nH]cn2
• Title of publication: Crystal structure of pharmaceutical cocrystals of 2,6-diaminopyridine with piracetam and theophylline.
• Authors of publication: Durán-Palma, Melissa Hidekel; Mendoza-Barraza, Sonia Sanet; Magaña-Vergara, Nancy Evelyn; Martínez-Martínez, Francisco Javier; González-González, Juan Saulo
• Journal of publication: Acta crystallographica. Section C, Structural chemistry
• Year of publication: 2017
• Journal volume: 73
• Journal issue: Pt 10
• Pages of publication: 767 - 772
• a: 9.5439 ± 0.0003 Å
• b: 15.6588 ± 0.0005 Å
• c: 9.4887 ± 0.0003 Å
• α: 90°
• β: 109.927 ± 0.001°
• γ: 90°
• Cell volume: 1333.15 ± 0.07 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0396
• Residual factor for significantly intense reflections: 0.0377
• Weighted residual factors for significantly intense reflections: 0.1059
• Weighted residual factors for all reflections included in the refinement: 0.1079
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No