Information card for entry 7059716

Structure parameters

• Formula: C10 H13 N5 O2
• Calculated formula: C10 H13 N5 O2
• Title of publication: Crystal structures of N6-modified-amino acid nucleobase analogs(iii): adenine‒valeric acid, adenine‒hexanoic acid and adenine‒gabapentine
• Authors of publication: García-Raso, Angel; Terrón, Angel; Balle, Bartomeu; López-Zafra, Adela; Frontera, Antonio; Barceló-Oliver, Miquel; Fiol, Juan J.
• Journal of publication: New Journal of Chemistry
• Year of publication: 2020
• Journal volume: 44
• Journal issue: 28
• Pages of publication: 12236 - 12246
• a: 18.9276 ± 0.0012 Å
• b: 4.6593 ± 0.0004 Å
• c: 24.5504 ± 0.0015 Å
• α: 90°
• β: 99.376 ± 0.003°
• γ: 90°
• Cell volume: 2136.2 ± 0.3 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.035
• Residual factor for significantly intense reflections: 0.0324
• Weighted residual factors for significantly intense reflections: 0.0832
• Weighted residual factors for all reflections included in the refinement: 0.085
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No