Information card for entry 4023954

Structure parameters

• Chemical name: 1-Benzoyl-2(S)-iso-propyl-5-phenylethynyl-2,3-dihydro-4(H)-pyrimidin-4-one
• Formula: C22 H20 N2 O2
• Calculated formula: C22 H20 N2 O2
• SMILES: [C@@H]1(C(C)C)N(C=C(C(=O)N1)C#Cc1ccccc1)C(=O)c1ccccc1
• Title of publication: Synthesis of 2-Substituted-5-halo-2,3-dihydro-4(H)-pyrimidin-4-ones and Their Derivatization Utilizing the Sonogashira Coupling Reaction in the Enantioselective Synthesis of α-Substituted β-Amino Acids
• Authors of publication: Blanca R. Díaz-Sánchez; Martín A. Iglesias-Arteaga; Roberto Melgar-Fernández; Eusebio Juaristi
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2007
• Journal volume: 72
• Pages of publication: 4822 - 4825
• a: 10.13 ± 0.003 Å
• b: 26.145 ± 0.007 Å
• c: 11.359 ± 0.003 Å
• α: 90°
• β: 110.101 ± 0.001°
• γ: 90°
• Cell volume: 2825.2 ± 1.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.1445
• Residual factor for significantly intense reflections: 0.0474
• Weighted residual factors for significantly intense reflections: 0.0949
• Weighted residual factors for all reflections included in the refinement: 0.1321
• Goodness-of-fit parameter for all reflections included in the refinement: 0.858
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No