Information card for entry 2012579

Structure parameters

• Common name: 9-(2-deoxy-α-D-ribofuranosyl)-5-aza-7-deazaguanine
• Chemical name: 2-amino-8-(2-deoxy-α-D-erythro-pentofuranosyl) -8H-imidazo[1,2-a][1,3,5]triazin-4-one monohydrate
• Formula: C10 H15 N5 O5
• Calculated formula: C10 H15 N5 O5
• SMILES: n1c(N)nc2n(c1=O)cc[n]2[C@@H]1C[C@H](O)[C@H](O1)CO.O
• Title of publication: The α-<small>D</small> anomer of 5-aza-7-deaza-2'-deoxyguanosine
• Authors of publication: Seela, Frank; Rosemeyer, Helmut; Melenewski, Alexander; Heithoff, Eva-Maria; Eickmeier, Henning; Reuter, Hans
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2002
• Journal volume: 58
• Journal issue: 3
• Pages of publication: o142 - o144
• a: 8.5397 ± 0.0014 Å
• b: 7.1025 ± 0.0014 Å
• c: 10.7187 ± 0.0016 Å
• α: 90°
• β: 107.46 ± 0.013°
• γ: 90°
• Cell volume: 620.17 ± 0.19 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0319
• Residual factor for significantly intense reflections: 0.0297
• Weighted residual factors for significantly intense reflections: 0.074
• Weighted residual factors for all reflections included in the refinement: 0.0762
• Goodness-of-fit parameter for all reflections included in the refinement: 1.093
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes