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Information card for entry 2005608
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| Coordinates | 2005608.cif |
|---|---|
| Original IUCr paper | HTML |
| Formula | C18 H16 O7 |
|---|---|
| Calculated formula | C18 H16 O7 |
| SMILES | COc1cc(ccc1OC)c1coc2c(c1=O)c(O)c(c(c2)O)OC |
| Title of publication | Dalspinosin |
| Authors of publication | Lakshmi, S.; Kumar, S.; Senthilselvan, J.; Subramanian, K. |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 1996 |
| Journal volume | 52 |
| Journal issue | 11 |
| Pages of publication | 2873 - 2875 |
| a | 10.752 ± 0.001 Å |
| b | 8.711 ± 0.002 Å |
| c | 16.646 ± 0.001 Å |
| α | 90° |
| β | 94.4 ± 0.1° |
| γ | 90° |
| Cell volume | 1554.5 ± 0.4 Å3 |
| Cell temperature | 293 K |
| Number of distinct elements | 3 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for significantly intense reflections | 0.0399 |
| Weighted residual factors for significantly intense reflections | 0.0998 |
| Goodness-of-fit parameter for significantly intense reflections | 1.048 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
Version history
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Users of the data should acknowledge the original authors of the
structural data.