Information card for entry 2312385

Structure parameters

• Chemical name: α-<i>D</i>-2'-Deoxyadenosine
• Formula: C10 H13 N5 O3
• Calculated formula: C10 H13 N5 O3
• Title of publication: α-D-2'-Deoxyadenosine, an irradiation product of canonical DNA and a component of anomeric nucleic acids: crystal structure, packing and Hirshfeld surface analysis.
• Authors of publication: Leonard, Peter; Zhang, Aigui; Budow-Busse, Simone; Daniliuc, Constantin; Seela, Frank
• Journal of publication: Acta crystallographica. Section C, Structural chemistry
• Year of publication: 2024
• Journal volume: 80
• Journal issue: Pt 2
• Pages of publication: 21 - 29
• a: 5.2027 ± 0.0002 Å
• b: 8.9738 ± 0.0003 Å
• c: 12.3715 ± 0.0004 Å
• α: 78.249 ± 0.001°
• β: 83.171 ± 0.001°
• γ: 76.338 ± 0.001°
• Cell volume: 547.97 ± 0.03 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0282
• Residual factor for significantly intense reflections: 0.027
• Weighted residual factors for significantly intense reflections: 0.064
• Weighted residual factors for all reflections included in the refinement: 0.0649
• Goodness-of-fit parameter for all reflections included in the refinement: 1.075
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes