Information card for entry 4517030

Structure parameters

• Formula: C19 H26 N2 O3 S
• Calculated formula: C19 H26 N2 O3 S
• SMILES: S(C1=NC(CC(=O)N1)c1cc(OC)c(OCCCC)cc1)CC(=C)C
• 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: 6.184 ± 0.005 Å
• b: 9.994 ± 0.005 Å
• c: 16.72 ± 0.005 Å
• α: 77.369 ± 0.005°
• β: 85.008 ± 0.005°
• γ: 80.707 ± 0.005°
• Cell volume: 993.7 ± 1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0746
• Residual factor for significantly intense reflections: 0.0526
• Weighted residual factors for significantly intense reflections: 0.128
• Weighted residual factors for all reflections included in the refinement: 0.1442
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No