Information card for entry 1503641

Structure parameters

• Formula: C25 H22 O9
• Calculated formula: C25 H22 O9
• SMILES: O1C(=O)C2(C(=O)OC1(C)C)[C@@H](CC(=O)C[C@@H]2c1cc2OCOc2cc1)c1cc2OCOc2cc1
• 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: 6.8061 ± 0.0008 Å
• b: 22.23 ± 0.003 Å
• c: 14.9656 ± 0.0016 Å
• α: 90°
• β: 99.243 ± 0.002°
• γ: 90°
• Cell volume: 2234.9 ± 0.5 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 3
• 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: 0.3029
• Residual factor for significantly intense reflections: 0.0943
• Weighted residual factors for significantly intense reflections: 0.1917
• Weighted residual factors for all reflections included in the refinement: 0.2599
• Goodness-of-fit parameter for all reflections included in the refinement: 1.005
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No