Information card for entry 2105785

Structure parameters

• Common name: caffeine:anthranilic acid mono toluene
• Formula: C22 H25 N5 O4
• Calculated formula: C22 H25 N5 O4
• SMILES: OC(=O)c1ccccc1N.Cn1cnc2c1C(=O)N(C)C(=O)N2C.Cc1ccccc1
• 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: 6.7113 ± 0.0003 Å
• b: 13.5803 ± 0.0006 Å
• c: 23.579 ± 0.002 Å
• α: 87.1 ± 0.002°
• β: 88.572 ± 0.002°
• γ: 86.065 ± 0.002°
• Cell volume: 2140.7 ± 0.2 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: 0.1682
• Residual factor for significantly intense reflections: 0.1329
• Weighted residual factors for significantly intense reflections: 0.3294
• Weighted residual factors for all reflections included in the refinement: 0.3598
• Goodness-of-fit parameter for all reflections included in the refinement: 1.357
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes