Information card for entry 7238320

Structure parameters

• Common name: 5-fluoro-1-(3-hydroxypropyl)pyrimidine-2,4(1H,3H)-dione
• Chemical name: 5-fluoro-1-(3-hydroxypropyl)pyrimidine-2,4(1H,3H)-dione
• Formula: C7 H9 F N2 O3
• Calculated formula: C7 H9 F N2 O3
• Title of publication: Experimental and theoretical study of uracil derivatives: the crucial role of weak fluorine–fluorine noncovalent interactions
• Authors of publication: Barceló-Oliver, Miquel; Estarellas, Carolina; García-Raso, Angel; Terrón, Angel; Frontera, Antonio; Quiñonero, David; Mata, Ignasi; Molins, Elies; Deyà, Pere M.
• Journal of publication: CrystEngComm
• Year of publication: 2010
• Journal volume: 12
• Journal issue: 11
• Pages of publication: 3758
• a: 5.021 ± 0.0005 Å
• b: 13.128 ± 0.0011 Å
• c: 13.2385 ± 0.0012 Å
• α: 105.164 ± 0.007°
• β: 98.715 ± 0.008°
• γ: 100.835 ± 0.008°
• Cell volume: 808.48 ± 0.14 ų
• Cell temperature: 183 ± 2 K
• Ambient diffraction temperature: 183 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.116
• Residual factor for significantly intense reflections: 0.0637
• Weighted residual factors for significantly intense reflections: 0.1697
• Weighted residual factors for all reflections included in the refinement: 0.1846
• Goodness-of-fit parameter for all reflections included in the refinement: 1.135
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No