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Information card for entry 2311311
Preview
| Coordinates | 2311311.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | 3-(Pyrrolidine-1-carbonyl)-4<i>H</i>-chromen-4-one |
|---|---|
| Formula | C14 H13 N O3 |
| Calculated formula | C14 H13 N O3 |
| SMILES | O1C=C(C(=O)c2ccccc12)C(=O)N1CCCC1 |
| Title of publication | A comparison of the structures of some 2- and 3-substituted chromone derivatives: a structural study on the importance of the secondary carboxamide backbone for the inhibitory activity of MAO-B. |
| Authors of publication | Gomes, Ligia R.; Low, John Nicolson; Cagide, Fernando; Gaspar, Alexandra; Borges, Fernanda |
| Journal of publication | Acta crystallographica. Section E, Crystallographic communications |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | Pt 11 |
| Pages of publication | 1270 - 1277 |
| a | 7.43 ± 0.003 Å |
| b | 11.963 ± 0.006 Å |
| c | 12.648 ± 0.006 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1124.2 ± 0.9 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 K |
| Number of distinct elements | 4 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0735 |
| Residual factor for significantly intense reflections | 0.0686 |
| Weighted residual factors for significantly intense reflections | 0.1483 |
| Weighted residual factors for all reflections included in the refinement | 0.1521 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.07 |
| Diffraction radiation wavelength | 0.71075 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301809 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/31/ Each referenced PubChem compound corresponds to the full crystal structure. |
2311311.cif |
| 245783 | 2019-12-25 | cif/ Adding structures of 2311310, 2311311, 2311312 via cif-deposit CGI script. |
2311311.cif |
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Users of the data should acknowledge the original authors of the
structural data.