Information card for entry 2221094

Structure parameters

• Chemical name: 3-(4-Bromophenyl)-3-(4-hydroxy-6-oxo-1,6-dihydropyrimidin-5-yl)-<i>N</i>- [(<i>S</i>)-1-phenylethyl]propanamide
• Formula: C21 H20 Br N3 O3
• Calculated formula: C21 H20 Br N3 O3
• Title of publication: 3-(4-Bromophenyl)-3-(4-hydroxy-6-oxo-1,6-dihydropyrimidin-5-yl)-<i>N</i>-[(<i>S</i>)-1-phenylethyl]propanamide
• Authors of publication: Peng, Ju-Hua; Hao, Wen-Juan; Tu, Shu-Jiang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 3
• Pages of publication: o489
• a: 7.147 ± 0.001 Å
• b: 12.501 ± 0.0014 Å
• c: 13.094 ± 0.0016 Å
• α: 118.506 ± 0.002°
• β: 99.047 ± 0.001°
• γ: 93.074 ± 0.001°
• Cell volume: 1004 ± 0.2 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1187
• Residual factor for significantly intense reflections: 0.0617
• Weighted residual factors for significantly intense reflections: 0.1478
• Weighted residual factors for all reflections included in the refinement: 0.1622
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes