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Information card for entry 7051979
Preview
| Coordinates | 7051979.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C43 H59 N3 O15 |
|---|---|
| Calculated formula | C43 H59 N3 O15 |
| SMILES | N1c2c(O)c3c([O-])c(c4O[C@](O/C=C/[C@H](OC)[C@H]([C@@H](OC(=O)C)[C@@H]([C@H](O)[C@@H]([C@@H](O)[C@H](/C=C/C=C(\C1=O)C)C)C)C)C)(C(=O)c4c3c1[nH+]c3n(c21)ccc(c3)C)C)C.O.O.O.O |
| Title of publication | Sampling rifamycin conformational variety by cruising through crystal forms: implications for polymorph screening and for biological models |
| Authors of publication | Bacchi, Alessia; Carcelli, Mauro; Pelizzi, Giancarlo |
| Journal of publication | New Journal of Chemistry |
| Year of publication | 2008 |
| Journal volume | 32 |
| Journal issue | 10 |
| Pages of publication | 1725 |
| a | 13.842 ± 0.0008 Å |
| b | 19.863 ± 0.001 Å |
| c | 16.721 ± 0.001 Å |
| α | 90° |
| β | 91.709 ± 0.001° |
| γ | 90° |
| Cell volume | 4595.3 ± 0.4 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.068 |
| Residual factor for significantly intense reflections | 0.0547 |
| Weighted residual factors for significantly intense reflections | 0.1426 |
| Weighted residual factors for all reflections included in the refinement | 0.1522 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.034 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180073 (current) | 2016-03-26 | cif/7/05/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/05/19. |
7051979.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7051979.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7051979.cif |
| 1173 | 2010-05-16 | cif/7/: adding data from Dalton-Trans-2008, New-J-Chem-2008, Org-Biomol-Chem-2008 and RSC-2008 processing. | 7051979.cif |
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Users of the data should acknowledge the original authors of the
structural data.