Information card for entry 4517031

Structure parameters

• Formula: C13 H13 Cl N2 O S
• Calculated formula: C13 H13 Cl N2 O S
• 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: 24.9132 ± 0.0013 Å
• b: 10.5411 ± 0.0005 Å
• c: 10.4984 ± 0.0004 Å
• α: 90°
• β: 101.545 ± 0.005°
• γ: 90°
• Cell volume: 2701.2 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• 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: 0.1037
• Residual factor for significantly intense reflections: 0.0854
• Weighted residual factors for significantly intense reflections: 0.2111
• Weighted residual factors for all reflections included in the refinement: 0.221
• Goodness-of-fit parameter for all reflections included in the refinement: 1.084
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No