Information card for entry 1503638

Structure parameters

• Formula: C42 H40 Br2 N6 O6
• Calculated formula: C42 H40 Br2 N6 O6
• Title of publication: Microwave-assisted combinatorial synthesis of new 3-pyrimidin-5-ylpropanamides via a solvent-dependent chemoselective reaction.
• Authors of publication: Hao, Wen-Juan; Jiang, Bo; Tu, Shu-Jiang; Wu, Shan-Shan; Han, Zheng-Guo; Cao, Xu-Dong; Zhang, Xiao-Hong; Yan, Shu; Shi, Feng
• Journal of publication: Journal of combinatorial chemistry
• Year of publication: 2009
• Journal volume: 11
• Journal issue: 2
• Pages of publication: 310 - 314
• 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: 0.1175
• Residual factor for significantly intense reflections: 0.0602
• Weighted residual factors for significantly intense reflections: 0.1406
• Weighted residual factors for all reflections included in the refinement: 0.1545
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No