Information card for entry 7153904

Structure parameters

• Chemical name: 4-amino-1-(tetrahydro-2H-pyran-2-yl)pyrimidin-2(1H)-one
• Formula: C9 H13 N3 O2
• Calculated formula: C9 H13 N3 O2
• SMILES: O1CCCCC1n1c(=O)nc(N)cc1
• Title of publication: A general approach to the synthesis of 5-S-functionalized pyrimidine nucleosides and their analogues.
• Authors of publication: Kananovich, Dzmitry G.; Reino, Alli; Ilmarinen, Kaja; Rõõmusoks, Marko; Karelson, Mati; Lopp, Margus
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2014
• Journal volume: 12
• Journal issue: 30
• Pages of publication: 5634 - 5644
• a: 8.3283 ± 0.001 Å
• b: 10.8019 ± 0.0013 Å
• c: 10.6819 ± 0.0012 Å
• α: 90°
• β: 90.74 ± 0.004°
• γ: 90°
• Cell volume: 960.9 ± 0.2 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0483
• Residual factor for significantly intense reflections: 0.0413
• Weighted residual factors for significantly intense reflections: 0.1122
• Weighted residual factors for all reflections included in the refinement: 0.1178
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No