Information card for entry 2014799

Structure parameters

• Common name: 8-Aza-7-deaza-7-propynyladenosine methanol solvate
• Chemical name: 4-amino-3-propynyl-1-(β-D-ribofuranosyl)-1H-pyrazolo[3,4-d]pyrimidine methanol solvate
• Formula: C14 H19 N5 O5
• Calculated formula: C14 H19 N5 O5
• SMILES: n1cnc2c(c1N)c(C#CC)nn2[C@H]1[C@H](O)[C@H](O)[C@H](O1)CO.OC
• Title of publication: 8-Aza-7-deaza-7-propynyladenosine methanol solvate
• Authors of publication: Lin, Wenqing; Xu, Kui-Ying; Eickmeier, Henning; Seela, Frank
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 4
• Pages of publication: o195 - o197
• a: 7.3269 ± 0.0011 Å
• b: 10.079 ± 0.0016 Å
• c: 21.813 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1610.8 ± 0.4 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: 0.0755
• Residual factor for significantly intense reflections: 0.0544
• Weighted residual factors for significantly intense reflections: 0.1494
• Weighted residual factors for all reflections included in the refinement: 0.1639
• Goodness-of-fit parameter for all reflections included in the refinement: 1.104
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes