Information card for entry 2011980

Structure parameters

• Common name: 8-Aza-1,3dideaza-2'-deoxyadenosine
• Chemical name: 4-amino-1-(2-deoxy-β-D-erythro-pentofuranosyl) -1H-benzotriazole
• Formula: C11 H14 N4 O3
• Calculated formula: C11 H14 N4 O3
• SMILES: OC[C@H]1O[C@H](C[C@@H]1O)n1nnc2c1cccc2N
• Title of publication: The high-<i>anti</i> conformation of 8-aza-1,3-dideaza-2'-deoxyadenosine
• Authors of publication: Seela, Frank; He, Yang; Reuter, Hans; Heithoff, Eva-Maria
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2001
• Journal volume: 57
• Journal issue: 5
• Pages of publication: 660 - 662
• a: 6.959 ± 0.001 Å
• b: 8.564 ± 0.001 Å
• c: 18.734 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1116.5 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0455
• Residual factor for significantly intense reflections: 0.0412
• Weighted residual factors for all reflections included in the refinement: 0.1126
• Goodness-of-fit parameter for all reflections included in the refinement: 1.098
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No