Information card for entry 2015448

Structure parameters

• Common name: 7-Deaza-2,8-diazaadenosine
• Chemical name: 4-amino-7-(β-D-ribofuranosyl)-7H-pyrazolo[3,4-d][1,2,3]triazine
• Formula: C9 H12 N6 O4
• Calculated formula: C9 H12 N6 O4
• SMILES: n1nnc2c(c1N)cnn2[C@H]1[C@H](O)[C@H](O)[C@@H](CO)O1
• Title of publication: 7-Deaza-2,8-diazaadenosine
• Authors of publication: Lin, Wen-Qing; Ming, Xin; Eickmeier, Henning; Seela, Frank
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 7
• Pages of publication: o379 - o381
• a: 9.7859 ± 0.0007 Å
• b: 9.7859 ± 0.0007 Å
• c: 20.3813 ± 0.0014 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 1690.3 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 154
• Hermann-Mauguin space group symbol: P 32 2 1
• Hall space group symbol: P 32 2"
• Residual factor for all reflections: 0.0546
• Residual factor for significantly intense reflections: 0.0443
• Weighted residual factors for significantly intense reflections: 0.1185
• Weighted residual factors for all reflections included in the refinement: 0.1253
• Goodness-of-fit parameter for all reflections included in the refinement: 1.011
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes