Information card for entry 2105789

Structure parameters

• Common name: theobromine:anthranilic acid co-crystal
• Formula: C14 H15 N5 O4
• Calculated formula: C14 H15 N5 O4
• SMILES: c1(C(=O)O)ccccc1N.c12n(cnc1N(C(=O)NC2=O)C)C
• 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: 6.5769 ± 0.001 Å
• b: 21.905 ± 0.003 Å
• c: 11.0496 ± 0.0016 Å
• α: 90°
• β: 112.912 ± 0.006°
• γ: 90°
• Cell volume: 1466.3 ± 0.4 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 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 R(I) for significantly intense reflections: 0.023
• Goodness-of-fit parameter for all reflections: 3.722
• Method of determination: powder diffraction
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes