Information card for entry 7058408

Structure parameters

• Formula: C8 H10 Cl N5 O2
• Calculated formula: C8 H10 Cl N5 O2
• Title of publication: Crystal structures of N6-modified-amino acid related nucleobase analogs (II): hybrid adenine-β-alanine and adenine-GABA molecules
• Authors of publication: García-Raso, Angel; Terrón, Angel; López-Zafra, Adela; García-Viada, Andrés; Barta, Agostina; Frontera, Antonio; Lorenzo, Julia; Rodríguez-Calado, Sergi; Vázquez-López, Ezequiel M.; Fiol, Juan J.
• Journal of publication: New Journal of Chemistry
• Year of publication: 2019
• Journal volume: 43
• Journal issue: 24
• Pages of publication: 9680
• a: 4.4865 ± 0.0003 Å
• b: 18.9802 ± 0.0013 Å
• c: 11.8656 ± 0.0007 Å
• α: 90°
• β: 98.716 ± 0.002°
• γ: 90°
• Cell volume: 998.74 ± 0.11 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.0334
• Residual factor for significantly intense reflections: 0.0307
• Weighted residual factors for significantly intense reflections: 0.075
• Weighted residual factors for all reflections included in the refinement: 0.0763
• Goodness-of-fit parameter for all reflections included in the refinement: 1.116
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No