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Information card for entry 4101935
Preview
| Coordinates | 4101935.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C7 H4 Cl2 O3 S |
|---|---|
| Calculated formula | C7 H4 Cl2 O3 S |
| SMILES | [C@H]12SC=C([C@H]1C(=O)C2(Cl)Cl)C(=O)O.[C@@H]12SC=C([C@@H]1C(=O)C2(Cl)Cl)C(=O)O |
| Title of publication | Cyclobutanone Analogues of β-Lactams Revisited: Insights into Conformational Requirements for Inhibition of Serine- and Metallo-β-Lactamases |
| Authors of publication | Jarrod W. Johnson; Michael Gretes; Valerie J. Goodfellow; Laura Marrone; Miriam L. Heynen; Natalie C. J. Strynadka; Gary I. Dmitrienko |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2010 |
| Journal volume | 132 |
| Pages of publication | 2558 - 2560 |
| a | 7.464 ± 0.003 Å |
| b | 10.568 ± 0.004 Å |
| c | 11.51 ± 0.004 Å |
| α | 90° |
| β | 101.187 ± 0.005° |
| γ | 90° |
| Cell volume | 890.7 ± 0.6 Å3 |
| Cell temperature | 200 ± 2 K |
| Ambient diffraction temperature | 200 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0352 |
| Residual factor for significantly intense reflections | 0.0316 |
| Weighted residual factors for significantly intense reflections | 0.0982 |
| Weighted residual factors for all reflections included in the refinement | 0.1012 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.319 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178765 (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 4/10/19. |
4101935.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4101935.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4101935.cif |
| 24754 | 2011-09-07 | ../uploads/cif-deposit/cod/cif Adding structures of 4101935 via cif-deposit CGI script. |
4101935.cif |
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Users of the data should acknowledge the original authors of the
structural data.