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Information card for entry 4506417
Preview
| Coordinates | 4506417.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C15 H9 F5 O3 S2 |
|---|---|
| Calculated formula | C15 H9 F5 O3 S2 |
| 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 | 21.3874 ± 0.0007 Å |
| b | 5.5765 ± 0.0003 Å |
| c | 26.7076 ± 0.0011 Å |
| α | 90° |
| β | 100.485 ± 0.004° |
| γ | 90° |
| Cell volume | 3132.1 ± 0.2 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.054 |
| Residual factor for significantly intense reflections | 0.0428 |
| Weighted residual factors for significantly intense reflections | 0.1155 |
| Weighted residual factors for all reflections included in the refinement | 0.1238 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.032 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| 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. |
4506417.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. |
4506417.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4506417.cif |
| 62290 | 2012-07-07 | cif/ Adding structures of 4506417 via cif-deposit CGI script. |
4506417.cif |
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Users of the data should acknowledge the original authors of the
structural data.