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Information card for entry 8106522
Preview
| Coordinates | 8106522.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C18 H17 N O5 |
|---|---|
| Calculated formula | C18 H17 N O5 |
| SMILES | O1C=C(C(=O)c2c1cc(O)cc2)c1ccc(O)cc1.O=CN(C)C |
| Title of publication | Crystal structure of 7-hydroxy-3-(4-hydroxyphenyl)-4H-1-benzopyran-4-one-N,N-dimethylformamide (1/1), C18H17NO5 |
| Authors of publication | Lou, Benyong; Zhang, Mei; Huang, Yali; Wu, Huazhong |
| Journal of publication | Zeitschrift für Kristallographie - New Crystal Structures |
| Year of publication | 2017 |
| Journal volume | 232 |
| Journal issue | 2 |
| Pages of publication | 321 - 322 |
| a | 6.26 ± 0.004 Å |
| b | 20.454 ± 0.012 Å |
| c | 12.386 ± 0.008 Å |
| α | 90° |
| β | 97.146 ± 0.01° |
| γ | 90° |
| Cell volume | 1573.6 ± 1.7 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0666 |
| Residual factor for significantly intense reflections | 0.0497 |
| Weighted residual factors for significantly intense reflections | 0.1111 |
| Weighted residual factors for all reflections included in the refinement | 0.1214 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.069 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 280495 (current) | 2023-01-21 | cif/ Adding structures of 8106522 via cif-deposit CGI script. |
8106522.cif |
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Users of the data should acknowledge the original authors of the
structural data.