Information card for entry 8102355

Structure parameters

• Chemical name: 1-((2R,3R,4S,5R)-3,4-Dihydroxy-5-hydroxymethyltetrahydrofuran-2-yl)-2- propylsulfanyl-1H-pyrimidin-4-one C12 H18 N2 O5 S
• Formula: C12 H18 N2 O5 S
• Calculated formula: C12 H18 N2 O5 S
• Title of publication: Crystal structure of 1-((2R,3R,4S,5R)-3,4-dihydroxy-5-hydroxymethyl-tetrahydrofuran-2-yl)-2-propylsulfanyl-1H-pyrimidin-4-one, C12H18N2O5S
• Authors of publication: Harald Euler; Armin Kirfel; Ali El-Tayeb; Christa E. Müller
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2009
• Journal volume: 224
• Journal issue: 1
• Pages of publication: 107
• a: 4.933 ± 0.0001 Å
• b: 16.711 ± 0.0004 Å
• c: 17.1695 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1415.37 ± 0.06 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 5
• 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: 0.0591
• Residual factor for significantly intense reflections: 0.0393
• Weighted residual factors for significantly intense reflections: 0.1013
• Weighted residual factors for all reflections included in the refinement: 0.1086
• Goodness-of-fit parameter for all reflections included in the refinement: 0.999
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No