Information card for entry 7057565

Structure parameters

• Formula: C7 H11 Cl2 N5 O3
• Calculated formula: C7 H11 Cl2 N5 O3
• Title of publication: Crystal structures of N6-modified-aminoacid/peptide nucleobase analogs: hybrid adenine‒glycine and adenine‒glycylglycine molecules
• Authors of publication: García-Raso, Angel; Terrón, Angel; Bauzá, Antonio; Frontera, Antonio; Molina, Jhon J.; Vázquez-López, Ezequiel M.; Fiol, Juan J.
• Journal of publication: New Journal of Chemistry
• Year of publication: 2018
• Journal volume: 42
• Journal issue: 18
• Pages of publication: 14742
• a: 10.3324 ± 0.0012 Å
• b: 16.4608 ± 0.0018 Å
• c: 6.4735 ± 0.0007 Å
• α: 90°
• β: 90.758 ± 0.004°
• γ: 90°
• Cell volume: 1100.9 ± 0.2 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0488
• Residual factor for significantly intense reflections: 0.0451
• Weighted residual factors for significantly intense reflections: 0.1081
• Weighted residual factors for all reflections included in the refinement: 0.1099
• Goodness-of-fit parameter for all reflections included in the refinement: 1.122
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No