Information card for entry 4501285

Structure parameters

• Formula: C23 H27 N15 O10
• Calculated formula: C23 H27 N15 O10
• SMILES: O.O.OC(=O)/C=C\C(=O)[O-].Nc1[nH]cnc2[nH+]cnc12.n1c2ncnc(N)c2[nH]c1.[nH]1c(N)c2nc[nH+]c2nc1.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: 13.8273 ± 0.0009 Å
• b: 16.7538 ± 0.0009 Å
• c: 13.0832 ± 0.0009 Å
• α: 90°
• β: 100.822 ± 0.006°
• γ: 90°
• Cell volume: 2976.9 ± 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1457
• Residual factor for significantly intense reflections: 0.0544
• Weighted residual factors for significantly intense reflections: 0.0787
• Weighted residual factors for all reflections included in the refinement: 0.1105
• Goodness-of-fit parameter for all reflections included in the refinement: 0.901
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No