Information card for entry 2016716

Structure parameters

• Chemical name: (1<i>S</i>,3<i>S</i>,4<i>R</i>,7<i>S</i>)- 3-(4-amino-1<i>H</i>-pyrazolo[3,4-<i>d</i>]pyrimidin-1-yl)- 1-hydroxymethyl-2,5-dioxabicyclo[2.2.1]heptan-7-ol
• Formula: C11 H13 N5 O4
• Calculated formula: C11 H13 N5 O4
• SMILES: n1cnc2c(c1N)cnn2[C@@H]1O[C@@]2([C@H]([C@H]1OC2)O)CO
• Title of publication: A locked derivative of 8-aza-7-deazaadenosine
• Authors of publication: Pasternak, Anna; Kierzek, Ryszard; Gdaniec, Zofia; Gdaniec, Maria
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 8
• Pages of publication: o467 - o470
• a: 7.1097 ± 0.0002 Å
• b: 14.7372 ± 0.0005 Å
• c: 22.0732 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2312.77 ± 0.13 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: 0.0499
• Residual factor for significantly intense reflections: 0.0267
• Weighted residual factors for significantly intense reflections: 0.0476
• Weighted residual factors for all reflections included in the refinement: 0.0561
• Goodness-of-fit parameter for all reflections included in the refinement: 0.974
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes