Information card for entry 2020558

Structure parameters

• Chemical name: 6-Methoxymethyl-2-thiouracil‒<i>N</i>,<i>N</i>-dimethylacetamide (1/1)
• Formula: C10 H17 N3 O3 S
• Calculated formula: C10 H17 N3 O3 S
• Title of publication: 6-Propyl-2-thiouracil <i>versus</i> 6-methoxymethyl-2-thiouracil: enhancing the hydrogen-bonded synthon motif by replacement of a methylene group with an O atom
• Authors of publication: Hützler, Wilhelm Maximilian; Egert, Ernst; Bolte, Michael
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2016
• Journal volume: 72
• Journal issue: 8
• a: 8.209 ± 0.0015 Å
• b: 9.1804 ± 0.0017 Å
• c: 9.5617 ± 0.0017 Å
• α: 65.128 ± 0.014°
• β: 83.198 ± 0.015°
• γ: 78.854 ± 0.014°
• Cell volume: 640.9 ± 0.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0553
• Residual factor for significantly intense reflections: 0.0353
• Weighted residual factors for significantly intense reflections: 0.0744
• Weighted residual factors for all reflections included in the refinement: 0.0786
• Goodness-of-fit parameter for all reflections included in the refinement: 0.961
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes