Information card for entry 7058407

Structure parameters

• Formula: C9 H12 Cl N5 O2
• Calculated formula: C9 H12 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: 5.739 ± 0.0003 Å
• b: 9.8258 ± 0.0005 Å
• c: 10.4109 ± 0.0005 Å
• α: 72.819 ± 0.002°
• β: 85.079 ± 0.002°
• γ: 85.218 ± 0.002°
• Cell volume: 557.77 ± 0.05 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.036
• Residual factor for significantly intense reflections: 0.0308
• Weighted residual factors for significantly intense reflections: 0.0708
• Weighted residual factors for all reflections included in the refinement: 0.0732
• Goodness-of-fit parameter for all reflections included in the refinement: 1.09
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No