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Information card for entry 2012000
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| Coordinates | 2012000.cif |
|---|---|
| Structure factors | 2012000.hkl |
| Original IUCr paper | HTML |
| Chemical name | 16α,17α-Epoxy-20-oxopregn-5-en-3β-yl acetate |
|---|---|
| Formula | C23 H32 O4 |
| Calculated formula | C23 H32 O4 |
| SMILES | O([C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3C[C@H]3O[C@@]23C(=O)C)C)C1)C)C(=O)C |
| Title of publication | 16α,17α-Epoxy-20-oxopregn-5-en-3β-yl acetate |
| Authors of publication | Andrade, L. C. R.; Paixão, J. A.; de Almeida, M. J. M.; Martins, R. M. L. M.; Soares, H. I. M.; Morais, G. J. R.; Moreno, M. J. S. M.; Sá e Melo, M. L.; Campos Neves, A. S. |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2001 |
| Journal volume | 57 |
| Journal issue | 5 |
| Pages of publication | 587 - 589 |
| a | 7.595 ± 0.0007 Å |
| b | 9.9731 ± 0.0009 Å |
| c | 13.7266 ± 0.0009 Å |
| α | 90° |
| β | 98.967 ± 0.006° |
| γ | 90° |
| Cell volume | 1027.02 ± 0.15 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 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 all reflections | 0.059 |
| Residual factor for significantly intense reflections | 0.037 |
| Weighted residual factors for all reflections included in the refinement | 0.101 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.022 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
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