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Information card for entry 7152245
Preview
| Coordinates | 7152245.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | rifampicin 1,1,1-trichloroethane solvate |
|---|---|
| Formula | C47 H64 Cl6 N4 O12 |
| Calculated formula | C47 H64 Cl6 N4 O12 |
| SMILES | Oc1c2NC(=O)/C(=C\C=C\[C@@H]([C@H](O)[C@H]([C@@H](O)[C@H]([C@H](OC(=O)C)[C@@H]([C@@H](OC)/C=C/O[C@]3(Oc4c(c(c(O)c2/C=N/N2CCN(CC2)C)c1c(O)c4C)C3=O)C)C)C)C)C)C.C(C)(Cl)(Cl)Cl.C(C)(Cl)(Cl)Cl |
| Title of publication | Intramolecular proton transfer impact on antibacterial properties of ansamycin antibiotic rifampicin and its new amino analogues. |
| Authors of publication | Pyta, Krystian; Przybylski, Piotr; Wicher, Barbara; Gdaniec, Maria; Stefańska, Joanna |
| Journal of publication | Organic & biomolecular chemistry |
| Year of publication | 2012 |
| Journal volume | 10 |
| Journal issue | 12 |
| Pages of publication | 2385 - 2388 |
| a | 10.9716 ± 0.0004 Å |
| b | 18.7546 ± 0.0006 Å |
| c | 13.2194 ± 0.0004 Å |
| α | 90° |
| β | 101.595 ± 0.003° |
| γ | 90° |
| Cell volume | 2664.62 ± 0.15 Å3 |
| Cell temperature | 130 ± 2 K |
| Ambient diffraction temperature | 130 ± 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 | 0.0803 |
| Residual factor for significantly intense reflections | 0.0538 |
| Weighted residual factors for significantly intense reflections | 0.1389 |
| Weighted residual factors for all reflections included in the refinement | 0.1652 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.052 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180308 (current) | 2016-03-26 | cif/7/15/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/15/22. |
7152245.cif |
| 120443 | 2014-07-15 | Adding 17924 DOIs guessed from source file names. | 7152245.cif |
| 52205 | 2012-04-07 | ../uploads/cif-deposit/cod/cif Adding structures of 7152245, 7152246, 7152247 via cif-deposit CGI script. |
7152245.cif |
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Users of the data should acknowledge the original authors of the
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