Information card for entry 4513791

Structure parameters

• Common name: 1:1 theophylline pyrazinamide cocrystal Form II
• Chemical name: 1,3-dimethyl-7H-purine-2,6-dione pyrazine-2-carboxamide complex
• Formula: C12 H13 N7 O3
• Calculated formula: C12 H13 N7 O3
• SMILES: O=C1N(C(=O)N(c2nc[nH]c12)C)C.O=C(N)c1nccnc1
• Title of publication: Investigation of an Amide-Pseudo Amide Hydrogen Bonding Motif within a Series of Theophylline:Amide Cocrystals
• Authors of publication: Eddleston, Mark D.; Arhangelskis, Mihails; Fábián, Laszlo; Tizzard, Graham J.; Coles, Simon J.; Jones, William
• Journal of publication: Crystal Growth & Design
• Year of publication: 2015
• a: 7.48 ± 0.0002 Å
• b: 7.6959 ± 0.0002 Å
• c: 12.7028 ± 0.0004 Å
• α: 86.113 ± 0.002°
• β: 75.93 ± 0.002°
• γ: 68.995 ± 0.002°
• Cell volume: 662.02 ± 0.03 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1064
• Residual factor for significantly intense reflections: 0.0548
• Weighted residual factors for significantly intense reflections: 0.1138
• Weighted residual factors for all reflections included in the refinement: 0.1347
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No