Information card for entry 2105788

Structure parameters

• Common name: caffeine:anthranilic acid monohydrate
• Formula: C15 H19 N5 O5
• Calculated formula: C15 H19 N5 O5
• SMILES: OC(=O)c1ccccc1N.Cn1cnc2c1C(=O)N(C)C(=O)N2C.O
• 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: 10.2641 ± 0.0002 Å
• b: 26.9469 ± 0.0007 Å
• c: 11.9845 ± 0.0003 Å
• α: 90°
• β: 103.547 ± 0.002°
• γ: 90°
• Cell volume: 3222.52 ± 0.13 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 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: 0.1233
• Residual factor for significantly intense reflections: 0.0564
• Weighted residual factors for significantly intense reflections: 0.1394
• Weighted residual factors for all reflections included in the refinement: 0.1632
• Goodness-of-fit parameter for all reflections included in the refinement: 0.959
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes