Information card for entry 4517028

Structure parameters

• Formula: C14 H15 Cl N2 O S
• Calculated formula: C14 H15 Cl N2 O S
• SMILES: S(C1=NC(CC(=O)N1)c1ccc(Cl)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: 10.1382 ± 0.0006 Å
• b: 11.3042 ± 0.0006 Å
• c: 13.3643 ± 0.0013 Å
• α: 101.411 ± 0.006°
• β: 93.392 ± 0.006°
• γ: 97.289 ± 0.005°
• Cell volume: 1483.59 ± 0.19 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0984
• Residual factor for significantly intense reflections: 0.0598
• Weighted residual factors for significantly intense reflections: 0.1414
• Weighted residual factors for all reflections included in the refinement: 0.1661
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No