Information card for entry 2019534

Structure parameters

• Common name: 2-(4-Fluorobenzylsulfanyl)-5,6-trimethylenepyrimidin-4-one
• Chemical name: 2-[(4-Fluorobenzyl)sulfanyl]-3,4,6,7-tetrahydro-5<i>H</i>-cyclopenta[<i>d</i>]pyrimidin-4-one
• Formula: C14 H13 F N2 O S
• Calculated formula: C14 H13 F 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: 25.381 ± 0.007 Å
• b: 5.8848 ± 0.0018 Å
• c: 19.738 ± 0.006 Å
• α: 90°
• β: 113.626 ± 0.004°
• γ: 90°
• Cell volume: 2701 ± 1.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0643
• Residual factor for significantly intense reflections: 0.0392
• Weighted residual factors for significantly intense reflections: 0.0967
• Weighted residual factors for all reflections included in the refinement: 0.1119
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes