Information card for entry 7059717

Structure parameters

• Formula: C11 H16 Cl N5 O2
• Calculated formula: C11 H16 Cl 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: 12.3113 ± 0.0008 Å
• b: 5.294 ± 0.0004 Å
• c: 20.4958 ± 0.0014 Å
• α: 90°
• β: 92.104 ± 0.002°
• γ: 90°
• Cell volume: 1334.93 ± 0.16 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• 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: 0.054
• Residual factor for significantly intense reflections: 0.054
• Weighted residual factors for significantly intense reflections: 0.1544
• Weighted residual factors for all reflections included in the refinement: 0.1545
• Goodness-of-fit parameter for all reflections included in the refinement: 1.137
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No