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Information card for entry 4104792
Preview
| Coordinates | 4104792.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | fidarestat |
|---|---|
| Chemical name | ((2S,4S)-6-fluoro-2',5'-dioxospiro[chroman-4,4'-imidazolidine]-2-carboxamide |
| Formula | C12 H10 F N3 O4 |
| Calculated formula | C12 H10 F N3 O4 |
| SMILES | [C@@]12(NC(=O)NC1=O)c1c(ccc(c1)F)O[C@@H](C2)C(=O)N |
| Title of publication | Charge Density and Electrostatic Interactions of Fidarestat, an Inhibitor of Human Aldose Reductase |
| Authors of publication | Bertrand Fournier; El-Eulmi Bendeif; Benoît Guillot; Alberto Podjarny; Claude Lecomte; Christian Jelsch |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2009 |
| Journal volume | 131 |
| Pages of publication | 10929 - 10941 |
| a | 6.069 ± 0.0004 Å |
| b | 12.594 ± 0.002 Å |
| c | 15.485 ± 0.0007 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1183.6 ± 0.2 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.0374 |
| Residual factor for significantly intense reflections | 0.0374 |
| Weighted residual factors for significantly intense reflections | 0.0198 |
| Weighted residual factors for all reflections included in the refinement | 0.0198 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.398 |
| Diffraction radiation wavelength | 0.45 Å |
| Diffraction radiation type | synchrotron |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178793 (current) | 2016-03-21 | cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/47. |
4104792.cif |
| 120076 | 2014-07-11 | Adding DOIs to range 4/10 structures. | 4104792.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4104792.cif |
| 29822 | 2011-11-07 | ../uploads/cif-deposit/cod/cif Adding structures of 4104792 via cif-deposit CGI script. |
4104792.cif |
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Users of the data should acknowledge the original authors of the
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