Information card for entry 2311356

Structure parameters

• Chemical name: <i>N</i>^6^-Benzoyladenine‒4-hydroxybenzoic acid (1/1)
• Formula: C19 H15 N5 O4
• Calculated formula: C19 H15 N5 O4
• SMILES: O=C(Nc1ncnc2nc[nH]c12)c1ccccc1.OC(=O)c1ccc(O)cc1
• Title of publication: Supra-molecular hydrogen-bonding patterns in a 1:1 co-crystal of the N(7)-H tautomeric form of <i>N</i>⁶-benzoyl-adenine with 4-hy-droxy-benzoic acid.
• Authors of publication: Swinton Darious, Robert; Thomas Muthiah, Packianathan; Perdih, Franc
• Journal of publication: Acta crystallographica. Section E, Crystallographic communications
• Year of publication: 2017
• Journal volume: 73
• Journal issue: Pt 3
• Pages of publication: 383 - 386
• a: 14.7579 ± 0.0005 Å
• b: 6.793 ± 0.0003 Å
• c: 17.2873 ± 0.0005 Å
• α: 90°
• β: 91.287 ± 0.003°
• γ: 90°
• Cell volume: 1732.62 ± 0.11 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0695
• Residual factor for significantly intense reflections: 0.0529
• Weighted residual factors for significantly intense reflections: 0.1428
• Weighted residual factors for all reflections included in the refinement: 0.1611
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No