Information card for entry 4517029

Structure parameters

• Formula: C15 H18 N2 O S2
• Calculated formula: C15 H18 N2 O S2
• Title of publication: Water-Tuned Tautomer-Selective Tandem Synthesis of the 5,6-Dihydropyrimidin-4(3H)-ones, Driven under the Umbrella of Sustainable Chemistry
• Authors of publication: Janković, Nenad; Stefanović, Srđan; Petronijević, Jelena; Joksimović, Nenad; Novaković, Slađana B.; Bogdanović, Goran A.; Muškinja, Jovana; Vraneš, Milan; Ratković, Zoran; Bugarčić, Zorica
• Journal of publication: ACS Sustainable Chemistry & Engineering
• Year of publication: 2018
• Journal volume: 6
• Journal issue: 10
• Pages of publication: 13358
• a: 26.0519 ± 0.0012 Å
• b: 9.2061 ± 0.0003 Å
• c: 28.816 ± 0.0015 Å
• α: 90°
• β: 113.376 ± 0.006°
• γ: 90°
• Cell volume: 6343.9 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: I 1 2/a 1
• Hall space group symbol: -I 2ya
• Residual factor for all reflections: 0.1007
• Residual factor for significantly intense reflections: 0.0649
• Weighted residual factors for significantly intense reflections: 0.1451
• Weighted residual factors for all reflections included in the refinement: 0.1622
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No