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Information card for entry 2202639
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| Coordinates | 2202639.cif |
|---|---|
| Structure factors | 2202639.hkl |
| Original IUCr paper | HTML |
| Common name | Beclomethasone Dipropionate (BDP) |
|---|---|
| Formula | C34 H51 Cl F4 O9 |
| Calculated formula | C28 H37 Cl O7 |
| SMILES | Cl[C@@]12[C@]3(C=CC(=O)C=C3CC[C@H]1[C@H]1[C@@](C[C@@H]2O)(C)[C@](OC(=O)CC)([C@H](C1)C)C(=O)COC(=O)CC)C |
| Title of publication | Beclomethasone dipropionate crystallized from HFA-134a and ethanol |
| Authors of publication | Julie A. Harris; Carducci, Michael D.; Myrdal, Paul B. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2003 |
| Journal volume | 59 |
| Journal issue | 11 |
| Pages of publication | o1631 - o1633 |
| a | 13.4642 ± 0.0003 Å |
| b | 13.4642 ± 0.0003 Å |
| c | 31.1187 ± 0.0015 Å |
| α | 90° |
| β | 90° |
| γ | 120° |
| Cell volume | 4885.5 ± 0.3 Å3 |
| Cell temperature | 170 ± 2 K |
| Ambient diffraction temperature | 170 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 152 |
| Hermann-Mauguin space group symbol | P 31 2 1 |
| Hall space group symbol | P 31 2" |
| Residual factor for all reflections | 0.0519 |
| Residual factor for significantly intense reflections | 0.0444 |
| Weighted residual factors for significantly intense reflections | 0.0963 |
| Weighted residual factors for all reflections included in the refinement | 0.0994 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.028 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
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