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Information card for entry 4506418
Preview
| Coordinates | 4506418.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C15 H9 F4 I O3 S2 |
|---|---|
| Calculated formula | C15 H9 F4 I O3 S2 |
| SMILES | Ic1c(F)c(F)c(Oc2ccc(S(=O)(=O)CC3SC3)cc2)c(F)c1F |
| Title of publication | Structure-Activity Relationship for Thiirane-Based Gelatinase Inhibitors. |
| Authors of publication | Lee, Mijoon; Ikejiri, Masahiro; Klimpel, Dennis; Toth, Marta; Espahbodi, Mana; Hesek, Dusan; Forbes, Christopher; Kumarasiri, Malika; Noll, Bruce C.; Chang, Mayland; Mobashery, Shahriar |
| Journal of publication | ACS medicinal chemistry letters |
| Year of publication | 2012 |
| Journal volume | 3 |
| Journal issue | 6 |
| Pages of publication | 490 - 495 |
| a | 16.9301 ± 0.0008 Å |
| b | 5.6351 ± 0.0003 Å |
| c | 18.5698 ± 0.0008 Å |
| α | 90° |
| β | 111.768 ± 0.002° |
| γ | 90° |
| Cell volume | 1645.28 ± 0.14 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0273 |
| Residual factor for significantly intense reflections | 0.0266 |
| Weighted residual factors for significantly intense reflections | 0.0645 |
| Weighted residual factors for all reflections included in the refinement | 0.0648 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.14 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301842 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/50/ Each referenced PubChem compound corresponds to the full crystal structure. |
4506418.cif |
| 179600 | 2016-03-24 | cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/64. |
4506418.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4506418.cif |
| 62291 | 2012-07-07 | cif/ Adding structures of 4506418 via cif-deposit CGI script. |
4506418.cif |
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Users of the data should acknowledge the original authors of the
structural data.