Information card for entry 2105784

Structure parameters

• Common name: caffeine:anthranilic acid hemitoluene
• Formula: C37 H42 N10 O8
• Calculated formula: C37 H42 N10 O8
• SMILES: c1(ccccc1)C.c1(C(=O)O)ccccc1N.c1(C(=O)O)ccccc1N.c12c(N(C(=O)N(C1=O)C)C)ncn2C.c12c(N(C(=O)N(C1=O)C)C)ncn2C
• 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: 12.475 ± 0.009 Å
• b: 13.488 ± 0.009 Å
• c: 13.316 ± 0.009 Å
• α: 68.318 ± 0.011°
• β: 79.948 ± 0.016°
• γ: 64.124 ± 0.011°
• Cell volume: 1873 ± 2 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 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 R(I) for significantly intense reflections: 0.007
• Goodness-of-fit parameter for all reflections: 1.104
• Method of determination: powder diffraction
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes