Information card for entry 4105207

Structure parameters

• Formula: C15 H20 N2 S
• Calculated formula: C15 H20 N2 S
• SMILES: C1(C)(C)NC(=S)C(=CN1C(C)C)c1ccccc1
• Title of publication: Efficient One-Pot Synthesis of 2,3-Dihydropyrimidinthiones via Multicomponent Coupling of Terminal Alkynes, Elemental Sulfur, and Carbodiimides
• Authors of publication: Zitao Wang; Yang Wang; Wen-Xiong Zhang; Zhaomin Hou; Zhenfeng Xi
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2009
• Journal volume: 131
• Pages of publication: 15108 - 15109
• a: 12.589 ± 0.002 Å
• b: 14.928 ± 0.003 Å
• c: 15.567 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2925.5 ± 0.9 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0704
• Residual factor for significantly intense reflections: 0.0379
• Weighted residual factors for significantly intense reflections: 0.0661
• Weighted residual factors for all reflections included in the refinement: 0.0713
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No