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Information card for entry 7051978
Preview
| Coordinates | 7051978.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Formula | C38 H50 Cl3 N O14 |
|---|---|
| Calculated formula | C38 H50 Cl3 N O14 |
| SMILES | ClC(Cl)Cl.O=C1C2=CC(=O)c3c4c(O[C@](OC=C[C@H](OC)[C@H]([C@@H](OC(=O)C)[C@@H]([C@H](O)[C@@H]([C@@H](O)[C@H](C=CC=C(C(=O)N2)C)C)C)C)C)(C4=O)C)c(c(O)c13)C.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 | 11.764 ± 0.005 Å |
| b | 15.876 ± 0.005 Å |
| c | 12.222 ± 0.005 Å |
| α | 90° |
| β | 112.34 ± 0.05° |
| γ | 90° |
| Cell volume | 2111.3 ± 1.6 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.1252 |
| Residual factor for significantly intense reflections | 0.076 |
| Weighted residual factors for significantly intense reflections | 0.189 |
| Weighted residual factors for all reflections included in the refinement | 0.2529 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.917 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 202017 (current) | 2017-10-14 | cif/ Marking COD entries in range 7 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
7051978.cif |
| 180073 | 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. |
7051978.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7051978.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7051978.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. | 7051978.cif |
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Users of the data should acknowledge the original authors of the
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