Information card for entry 2009147

Structure parameters

• Common name: 9-(2'-deoxy-α-D-erythro-pentofuranosyl)-8-aza-7-deazaadenine
• Formula: C10 H13 N5 O3
• Calculated formula: C10 H13 N5 O3
• SMILES: n1cnc2c(c1N)cnn2[C@@H]1C[C@H](O)[C@H](O1)CO
• Title of publication: The anomers of 8-aza-7-deaza-2'-deoxyadenosine
• Authors of publication: Seela, Frank; Zulauf, Matthias; Reuter, Hans; Kastner, Guido
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1999
• Journal volume: 55
• Journal issue: 11
• Pages of publication: 1947 - 1950
• a: 5.869 ± 0.0006 Å
• b: 10.8869 ± 0.0013 Å
• c: 17.5477 ± 0.0014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1121.2 ± 0.2 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: 0.046
• Residual factor for significantly intense reflections: 0.041
• Weighted residual factors for all reflections included in the refinement: 0.11
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes