Information card for entry 4501284

Structure parameters

• Formula: C13 H12 N5 O2
• Calculated formula: C13 H12 N5 O2
• 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: 8.4126 ± 0.0004 Å
• b: 11.7538 ± 0.0004 Å
• c: 13.5103 ± 0.0006 Å
• α: 90°
• β: 103.951 ± 0.005°
• γ: 90°
• Cell volume: 1296.49 ± 0.1 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: 0.0571
• Residual factor for significantly intense reflections: 0.0408
• Weighted residual factors for significantly intense reflections: 0.0967
• Weighted residual factors for all reflections included in the refinement: 0.1059
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No