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Information card for entry 1549983
Preview
| Coordinates | 1549983.cif |
|---|---|
| Structure factors | 1549983.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 3-Acetyl-7-(2-morpholin-4-yl-ethoxy)-chromen-2-one |
|---|---|
| Formula | C17 H19 N O5 |
| Calculated formula | C17 H19 N O5 |
| SMILES | o1c2c(cc(c1=O)C(=O)C)ccc(OCCN1CCOCC1)c2 |
| Title of publication | 3-Acetyl-7-(2-morpholin-4-yl-ethoxy)-chromen-2-one |
| Authors of publication | Wang, Junjun; Zhu, Yin; Wang, Haiyan; Yang, Mingdi |
| Journal of publication | IUCrData |
| Year of publication | 2018 |
| Journal volume | 3 |
| Journal issue | 9 |
| Pages of publication | x181327 |
| a | 8.462 ± 0.0014 Å |
| b | 16.243 ± 0.003 Å |
| c | 11.477 ± 0.002 Å |
| α | 90° |
| β | 93.091 ± 0.002° |
| γ | 90° |
| Cell volume | 1575.2 ± 0.5 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 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 | 0.0507 |
| Residual factor for significantly intense reflections | 0.0433 |
| Weighted residual factors for significantly intense reflections | 0.1168 |
| Weighted residual factors for all reflections included in the refinement | 0.1232 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.029 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301779 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure. |
1549983.cif 1549983.hkl |
| 211122 | 2018-09-22 | cif/ hkl/ Adding structures of 1549983 via cif-deposit CGI script. |
1549983.cif 1549983.hkl |
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Users of the data should acknowledge the original authors of the
structural data.