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Information card for entry 7153864
Preview
| Coordinates | 7153864.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C19 H12 O6 |
|---|---|
| Calculated formula | C19 H12 O6 |
| SMILES | C(c1c(=O)oc2c(c1O)cccc2)c1c(=O)oc2c(c1O)cccc2 |
| Title of publication | Synthesis, antibacterial activities, and theoretical studies of dicoumarols. |
| Authors of publication | Li, Jing; Hou, Zheng; Chen, Guang-Hui; Li, Fen; Zhou, Ying; Xue, Xiao-Yan; Li, Zhou-Peng; Jia, Min; Zhang, Zi-Dan; Li, Ming-Kai; Luo, Xiao-Xing |
| Journal of publication | Organic & biomolecular chemistry |
| Year of publication | 2014 |
| Journal volume | 12 |
| Journal issue | 29 |
| Pages of publication | 5528 - 5535 |
| a | 8.403 ± 0.006 Å |
| b | 15.083 ± 0.01 Å |
| c | 11.686 ± 0.008 Å |
| α | 90° |
| β | 98.565 ± 0.006° |
| γ | 90° |
| Cell volume | 1464.6 ± 1.7 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 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 | 0.0506 |
| Residual factor for significantly intense reflections | 0.0447 |
| Weighted residual factors for significantly intense reflections | 0.1224 |
| Weighted residual factors for all reflections included in the refinement | 0.127 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.115 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301861 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/15/ Each referenced PubChem compound corresponds to the full crystal structure. |
7153864.cif |
| 180324 | 2016-03-26 | cif/7/15/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/15/38. |
7153864.cif |
| 119514 | 2014-07-07 | cif/ Updating files of 7153864 Original log message: Adding full bibliography for 7153864.cif. |
7153864.cif |
| 115585 | 2014-06-04 | cif/ Adding structures of 7153864 via cif-deposit CGI script. |
7153864.cif |
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Users of the data should acknowledge the original authors of the
structural data.