Information card for entry 2105786

Structure parameters

• Common name: caffeine:anthranilic acid mono o-xylene
• Formula: C23 H27 N5 O4
• Calculated formula: C23 H27 N5 O4
• SMILES: OC(=O)c1ccccc1N.Cc1ccccc1C.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: 13.8492 ± 0.0003 Å
• b: 6.789 ± 0.0002 Å
• c: 23.396 ± 0.0007 Å
• α: 90°
• β: 92.26 ± 0.001°
• γ: 90°
• Cell volume: 2198.03 ± 0.1 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1708
• Residual factor for significantly intense reflections: 0.1274
• Weighted residual factors for significantly intense reflections: 0.4121
• Weighted residual factors for all reflections included in the refinement: 0.4355
• Goodness-of-fit parameter for all reflections included in the refinement: 1.547
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes