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Information card for entry 4513937
Preview
| Coordinates | 4513937.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C25 H18 O3 |
|---|---|
| Calculated formula | C25 H18 O3 |
| SMILES | c12c3ccccc3oc(=O)c1C(=CC(c1ccccc1)(C)O2)c1ccccc1 |
| Title of publication | Facile Synthesis of Azaarene-Substituted Hydroxycoumarins Possessing High Biological Activities via Three-Component C(sp(3))-H Functionalization. |
| Authors of publication | Dong, Haoxun; Xu, Lubin; Li, Shuai-Shuai; Wang, Liang; Shao, Chang-Lun; Xiao, Jian |
| Journal of publication | ACS combinatorial science |
| Year of publication | 2016 |
| Journal volume | 18 |
| Journal issue | 9 |
| Pages of publication | 604 - 610 |
| a | 13.378 ± 0.001 Å |
| b | 9.446 ± 0.0007 Å |
| c | 15.071 ± 0.0011 Å |
| α | 90° |
| β | 99.42 ± 0.002° |
| γ | 90° |
| Cell volume | 1878.8 ± 0.2 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 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 | 0.0443 |
| Residual factor for significantly intense reflections | 0.0425 |
| Weighted residual factors for significantly intense reflections | 0.1154 |
| Weighted residual factors for all reflections included in the refinement | 0.1174 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.026 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301843 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/51/ Each referenced PubChem compound corresponds to the full crystal structure. |
4513937.cif |
| 186954 | 2016-10-05 | cif/ Updating files of 4513937 Original log message: Adding full bibliography for 4513937.cif. |
4513937.cif |
| 185997 | 2016-08-26 | cif/ Adding structures of 4513937 via cif-deposit CGI script. |
4513937.cif |
All data in the COD and the database itself are dedicated to the
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.
Users of the data should acknowledge the original authors of the
structural data.