Information card for entry 2019535

Structure parameters

• Common name: 2-(4-Fluorobenzylsulfanyl)-4-(methoxycarboxymethoxy)-5,6-trimethylenepyrimidine
• Chemical name: Methyl 2-({2-[(4-fluorobenzyl)sulfanyl]-6,7-dihydro-5<i>H</i>-cyclopenta[<i>d</i>]pyrimidin-4-yl}oxy)acetate
• Formula: C17 H17 F N2 O3 S
• Calculated formula: C17 H17 F N2 O3 S
• SMILES: COC(=O)COc1nc(SCc2ccc(cc2)F)nc2c1CCC2
• 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: 17.1673 ± 0.0012 Å
• b: 8.1187 ± 0.0005 Å
• c: 23.7393 ± 0.0016 Å
• α: 90°
• β: 102.045 ± 0.007°
• γ: 90°
• Cell volume: 3235.8 ± 0.4 ų
• Cell temperature: 99.95 ± 0.13 K
• Ambient diffraction temperature: 99.95 ± 0.13 K
• Number of distinct elements: 6
• Space group number: 9
• Hermann-Mauguin space group symbol: I 1 a 1
• Hall space group symbol: I -2ya
• Residual factor for all reflections: 0.0409
• Residual factor for significantly intense reflections: 0.0364
• Weighted residual factors for significantly intense reflections: 0.0823
• Weighted residual factors for all reflections included in the refinement: 0.0864
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes