Information card for entry 2019533

Structure parameters

• Common name: 5,6-Trimethylene-2-sulfanylidene-1<i>H</i>-pyrimidin-4-one
• Chemical name: 2-Sulfanylidene-1,2,3,4,6,7-hexahydro-5<i>H</i>-cyclopenta[<i>d</i>]pyrimidin-4-one
• Formula: C7 H8 N2 O S
• Calculated formula: C7 H8 N2 O S
• Title of publication: Supramolecular structures in three thiouracil derivatives: 5,6-trimethylene-2-sulfanylidene-1,2-dihydropyrimidin-4(3<i>H</i>)-one, 2-(4-fluorobenzylsulfanyl)-5,6-trimethylenepyrimidin-4(3<i>H</i>)-one and methyl 2-{[2-(4-fluorobenzylsulfanyl)-5,6-trimethylenepyrimidin-4-yl]oxy}acetate
• Authors of publication: Zhou, Yu-Jun; Lv, Jing; Yu, Kai; Ma, Jian-Ping; Guo, Dian-Shun
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 4
• Pages of publication: 416 - 420
• a: 16.158 ± 0.015 Å
• b: 6.986 ± 0.006 Å
• c: 6.81 ± 0.006 Å
• α: 90°
• β: 97.935 ± 0.013°
• γ: 90°
• Cell volume: 761.4 ± 1.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 12
• Hermann-Mauguin space group symbol: C 1 2/m 1
• Hall space group symbol: -C 2y
• Residual factor for all reflections: 0.0637
• Residual factor for significantly intense reflections: 0.042
• Weighted residual factors for significantly intense reflections: 0.0948
• Weighted residual factors for all reflections included in the refinement: 0.1046
• Goodness-of-fit parameter for all reflections included in the refinement: 0.959
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes