Information card for entry 4513792

Structure parameters

• Common name: 1:1 theophylline pyrazinamide cocrystal Form I
• Formula: C12 H13 N7 O3
• Calculated formula: C12 H13 N7 O3
• SMILES: N1(C(=O)N(c2c(C1=O)[nH]cn2)C)C.O=C(c1nccnc1)N
• 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: 13.4545 ± 0.0015 Å
• b: 13.288 ± 0.0019 Å
• c: 7.62149 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1362.6 ± 0.3 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 4
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor R(I) for significantly intense reflections: 0.01
• Goodness-of-fit parameter for all reflections: 5.235
• Method of determination: powder diffraction
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No