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Information card for entry 1503639
Preview
| Coordinates | 1503639.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C19 H23 N3 O3 |
|---|---|
| Calculated formula | C19 H23 N3 O3 |
| SMILES | c1(=O)c(c(nc[nH]1)O)C(CC(=O)NC1CCCC1)c1ccc(cc1)C |
| 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 | 11.6798 ± 0.001 Å |
| b | 14.8279 ± 0.0016 Å |
| c | 11.8422 ± 0.0012 Å |
| α | 90° |
| β | 115.022 ± 0.002° |
| γ | 90° |
| Cell volume | 1858.4 ± 0.3 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.0932 |
| Residual factor for significantly intense reflections | 0.0451 |
| Weighted residual factors for significantly intense reflections | 0.112 |
| Weighted residual factors for all reflections included in the refinement | 0.1455 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.024 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301775 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/50 Each referenced PubChem compound corresponds to the full crystal structure. |
1503639.cif |
| 194547 | 2017-03-27 | cif/1 Fixing some wrong Z values and formulae |
1503639.cif |
| 176729 | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1503639.cif |
| 91932 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs. |
1503639.cif |
| 38827 | 2012-03-07 | ../uploads/cif-deposit/cod/cif Adding structures of 1503639 via cif-deposit CGI script. |
1503639.cif |
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Users of the data should acknowledge the original authors of the
structural data.