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Information card for entry 7116175
Preview
| Coordinates | 7116175.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | (Z)-3-[(Phenylamino)methylene]chroman-2,4-dione |
|---|---|
| Formula | C16 H11 N O3 |
| Calculated formula | C16 H11 N O3 |
| SMILES | O1C(=O)\C(C(=O)c2ccccc12)=C/Nc1ccccc1 |
| Title of publication | Discovery of two new classes of potent monoamine oxidase-B inhibitors by tricky chemistry. |
| Authors of publication | Cagide, F.; Silva, T.; Reis, J.; Gaspar, A.; Borges, F.; Gomes, L. R.; Low, J. N. |
| Journal of publication | Chemical communications (Cambridge, England) |
| Year of publication | 2015 |
| Journal volume | 51 |
| Journal issue | 14 |
| Pages of publication | 2832 |
| a | 16.539 ± 0.003 Å |
| b | 6.2596 ± 0.0012 Å |
| c | 11.472 ± 0.002 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1187.7 ± 0.4 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 K |
| Number of distinct elements | 4 |
| Space group number | 33 |
| Hermann-Mauguin space group symbol | P n a 21 |
| Hall space group symbol | P 2c -2n |
| Residual factor for all reflections | 0.0818 |
| Residual factor for significantly intense reflections | 0.0579 |
| Weighted residual factors for significantly intense reflections | 0.1184 |
| Weighted residual factors for all reflections included in the refinement | 0.1306 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.043 |
| Diffraction radiation wavelength | 0.71075 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301857 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/11/ Each referenced PubChem compound corresponds to the full crystal structure. |
7116175.cif |
| 180275 | 2016-03-26 | cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/61. |
7116175.cif |
| 130943 | 2015-02-04 | cif/ Updating files of 7116175, 7116176 Original log message: Adding full bibliography for 7116175--7116176.cif. |
7116175.cif |
| 129281 | 2015-01-01 | cif/ Adding structures of 7116175, 7116176 via cif-deposit CGI script. |
7116175.cif |
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