Information card for entry 4501283

Structure parameters

• Formula: C16 H15 N5 O4
• Calculated formula: C16 H15 N5 O4
• SMILES: [nH]1cnc(NCc2ccccc2)c2[nH+]cnc12.C(=O)(/C=C\C(=O)[O-])O
• Title of publication: Supramolecular Structures and Tautomerism of Carboxylate Salts of Adenine and Pharmaceutically RelevantN6-Substituted Adenine
• Authors of publication: McHugh, Charlene; Erxleben, Andrea
• Journal of publication: Crystal Growth & Design
• Year of publication: 2011
• Journal volume: 11
• Journal issue: 11
• Pages of publication: 5096
• a: 9.0215 ± 0.0011 Å
• b: 5.1904 ± 0.0005 Å
• c: 33.712 ± 0.003 Å
• α: 90°
• β: 95.613 ± 0.012°
• γ: 90°
• Cell volume: 1571 ± 0.3 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: 0.1237
• Residual factor for significantly intense reflections: 0.0742
• Weighted residual factors for significantly intense reflections: 0.1288
• Weighted residual factors for all reflections included in the refinement: 0.1519
• Goodness-of-fit parameter for all reflections included in the refinement: 1.142
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No