Information card for entry 2104187

Structure parameters

• Chemical name: (4-(Pyrrolidin-1-yl)-1/H/-pyrazolo[3,4-/d/]pyrimidin-6-amine) ethanol hemisolvate hemihydrate
• Formula: C20 H32 N12 O2
• Calculated formula: C20 H32 N12 O2
• SMILES: [nH]1ncc2c(N3CCCC3)nc(N)nc12.[nH]1ncc2c(N3CCCC3)nc(N)nc12.OCC.O
• Title of publication: Anhydrous <i>versus</i> hydrated <i>N</i>^4^-substituted 1<i>H</i>-pyrazolo[3,4-<i>d</i>]pyrimidine-4,6-diamines: hydrogen bonding in two and three dimensions
• Authors of publication: Trilleras, Jorge; Quiroga, Jairo; Cobo, Justo; Marchal, Antonio; Nogueras, Manuel; Low, John N.; Glidewell, Christopher
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 5
• Pages of publication: 610 - 622
• a: 7.9342 ± 0.0015 Å
• b: 8.9219 ± 0.0019 Å
• c: 16.767 ± 0.003 Å
• α: 76.855 ± 0.016°
• β: 83.505 ± 0.014°
• γ: 88.003 ± 0.017°
• Cell volume: 1148.3 ± 0.4 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1029
• Residual factor for significantly intense reflections: 0.055
• Weighted residual factors for significantly intense reflections: 0.1323
• Weighted residual factors for all reflections included in the refinement: 0.1626
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No