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Information card for entry 2003300
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| Coordinates | 2003300.cif |
|---|---|
| Original IUCr paper | HTML |
| Formula | C23 H30 O4 |
|---|---|
| Calculated formula | C23 H30 O4 |
| SMILES | CC#C[C@@]1(O)CC[C@H]2[C@@]1(C)CC=C1[C@@H]2CC[C@@]23[C@]1(CCC1(C3)OCCO1)O2 |
| Title of publication | Structural Studies of Intermediates in the Synthesis of Mifepristone (RU 486). II. Structure of a β-Epoxy Steroid |
| Authors of publication | Bidya Sagar, M.; Ravikumar, K.; Rama Rao, A. V.; Machender Reddy, M.; Singh, A. K. |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 1995 |
| Journal volume | 51 |
| Journal issue | 3 |
| Pages of publication | 451 - 454 |
| a | 8.877 ± 0.002 Å |
| b | 12.179 ± 0.003 Å |
| c | 9.734 ± 0.002 Å |
| α | 90° |
| β | 106.11 ± 0.02° |
| γ | 90° |
| Cell volume | 1011 ± 0.4 Å3 |
| Cell temperature | 294 K |
| Number of distinct elements | 3 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for significantly intense reflections | 0.046 |
| Weighted residual factors for significantly intense reflections | 0.053 |
| Goodness-of-fit parameter for significantly intense reflections | 0.952 |
| Diffraction radiation wavelength | 0.71069 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.