Information card for entry 2105781

Structure parameters

• Common name: caffeine:anthranilic acid co-crystal
• Formula: C15 H17 N5 O4
• Calculated formula: C15 H17 N5 O4
• SMILES: OC(=O)c1ccccc1N.Cn1cnc2c1C(=O)N(C)C(=O)N2C
• Title of publication: Polymorphs, hydrates and solvates of a co-crystal of caffeine with anthranilic acid
• Authors of publication: Madusanka, Nadeesh; Eddleston, Mark D.; Arhangelskis, Mihails; Jones, William
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 1
• Pages of publication: 72 - 80
• a: 14.53798 ± 0.00014 Å
• b: 11.0793 ± 0.00008 Å
• c: 10.02456 ± 0.00007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1614.66 ± 0.02 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: 0.002
• Goodness-of-fit parameter for all reflections: 1.296
• Method of determination: powder diffraction
• Diffraction radiation wavelength: 1.03379 Å
• Diffraction radiation type: Synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes