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Information card for entry 2241924
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| Coordinates | 2241924.cif |
|---|---|
| Structure factors | 2241924.hkl |
| Original IUCr paper | HTML |
| Chemical name | 7-Hydroxy-8-[(4-methylpiperazin-1-yl)methyl]-2<i>H</i>-chromen-2-one |
|---|---|
| Formula | C15 H18 N2 O3 |
| Calculated formula | C15 H18 N2 O3 |
| SMILES | Oc1ccc2ccc(=O)oc2c1CN1CCN(CC1)C |
| Title of publication | Crystal structure of 7-hydroxy-8-[(4-methylpiperazin-1-yl)methyl]-2<i>H</i>-chromen-2-one |
| Authors of publication | Kubono, Koji; Kise, Ryuma; Kashiwagi, Yukiyasu; Tani, Keita; Yokoi, Kunihiko |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2016 |
| Journal volume | 72 |
| Journal issue | 12 |
| Pages of publication | 1751 - 1753 |
| a | 15.3519 ± 0.0006 Å |
| b | 9.4005 ± 0.0004 Å |
| c | 9.9702 ± 0.0004 Å |
| α | 90° |
| β | 106.954 ± 0.001° |
| γ | 90° |
| Cell volume | 1376.32 ± 0.1 Å3 |
| Cell temperature | 296 K |
| Ambient diffraction temperature | 296 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 | 0.1003 |
| Residual factor for significantly intense reflections | 0.0424 |
| Weighted residual factors for significantly intense reflections | 0.1154 |
| Weighted residual factors for all reflections included in the refinement | 0.1622 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.049 |
| Diffraction radiation wavelength | 0.71075 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 187832 (current) | 2016-11-05 | cif/ hkl/ Adding structures of 2241924 via cif-deposit CGI script. |
2241924.cif 2241924.hkl |
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Users of the data should acknowledge the original authors of the
structural data.