Information card for entry 2020258

Structure parameters

• Common name: N6-benzoyladenine <i>DL</i>-tartaric acid (1/1)
• Chemical name: <i>N</i>^6^-benzoyladenine‒<i>DL</i>-tartaric acid (1/1),
• Formula: C16 H15 N5 O7
• Calculated formula: C16 H15 N5 O7
• SMILES: n1cnc2nc[nH]c2c1NC(=O)c1ccccc1.O=C(O)[C@@H](O)[C@H](O)C(=O)O.n1cnc2nc[nH]c2c1NC(=O)c1ccccc1.O=C(O)[C@H](O)[C@@H](O)C(=O)O
• Title of publication: Supramolecular hydrogen-bonding patterns in two cocrystals of the N(7)‒H tautomeric form of <i>N</i>^6^-benzoyladenine: <i>N</i>^6^-benzoyladenine‒3-hydroxypyridinium-2-carboxylate (1/1) and <i>N</i>^6^-benzoyladenine‒<small>DL</small>-tartaric acid (1/1)
• Authors of publication: Karthikeyan, Ammasai; Swinton Darious, Robert; Thomas Muthiah, Packianathan; Perdih, Franc
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 11
• a: 7.5844 ± 0.0007 Å
• b: 10.0175 ± 0.0009 Å
• c: 11.9658 ± 0.001 Å
• α: 111.669 ± 0.008°
• β: 93.488 ± 0.007°
• γ: 98.845 ± 0.007°
• Cell volume: 827.95 ± 0.14 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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 for all reflections: 0.0692
• Residual factor for significantly intense reflections: 0.0472
• Weighted residual factors for significantly intense reflections: 0.1098
• Weighted residual factors for all reflections included in the refinement: 0.1261
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes