Information card for entry 4517027

Structure parameters

• Formula: C24 H26 N2 O2 S2
• Calculated formula: C24 H26 N2 O2 S2
• SMILES: S(C1=NC(CC(=O)N1)c1c2c(cc3c1cccc3)cccc2)CC(=C)C.S(=O)(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: 16.0134 ± 0.0007 Å
• b: 9.3012 ± 0.0003 Å
• c: 16.3406 ± 0.0008 Å
• α: 90°
• β: 114.009 ± 0.006°
• γ: 90°
• Cell volume: 2223.26 ± 0.19 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0702
• Residual factor for significantly intense reflections: 0.046
• Weighted residual factors for significantly intense reflections: 0.1019
• Weighted residual factors for all reflections included in the refinement: 0.1147
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No