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Information card for entry 2003001
Preview
| Coordinates | 2003001.cif |
|---|---|
| Original IUCr paper | HTML |
| Common name | Di-o-brominebenzoyl-Emycin_F |
|---|---|
| Formula | C33 H24 Br2 O6 |
| Calculated formula | C33 H24 Br2 O6 |
| SMILES | Brc1c(C(=O)Oc2ccc3C[C@@H](C[C@@]45O[C@@H](c6c(CO4)c(OC(=O)c4c(Br)cccc4)ccc6)c2c35)C)cccc1 |
| Title of publication | Absolute configurations of Emycin D, E and F; mimicry of centrosymmetric space groups by mixtures of chiral stereoisomers |
| Authors of publication | Walker, Martina; Pohl, Ehmke; Herbst-Irmer, Regine; Gerlitz, Martin; Rohr, Jürgen; Sheldrick, George M. |
| Journal of publication | Acta Crystallographica Section B |
| Year of publication | 1999 |
| Journal volume | 55 |
| Journal issue | 4 |
| Pages of publication | 607 - 616 |
| a | 7.796 ± 0.002 Å |
| b | 7.914 ± 0.002 Å |
| c | 22.243 ± 0.002 Å |
| α | 90° |
| β | 92.12 ± 0.02° |
| γ | 90° |
| Cell volume | 1371.4 ± 0.5 Å3 |
| Cell temperature | 153 ± 2 K |
| Ambient diffraction temperature | 153 ± 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 | 0.0552 |
| Residual factor for significantly intense reflections | 0.0418 |
| Weighted residual factors for all reflections included in the refinement | 0.0966 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.029 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
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