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Information card for entry 2022421
Preview
| Coordinates | 2022421.cif |
|---|---|
| Structure factors | 2022421.hkl |
| Original IUCr paper | HTML |
| Common name | Androstane Form II Pure |
|---|---|
| Chemical name | 5α,14α-Androstane |
| Formula | C19 H32 |
| Calculated formula | C19 H32 |
| SMILES | C1CCC[C@@H]2CC[C@@H]3[C@@H]([C@@]12C)CC[C@]1([C@H]3CCC1)C |
| Title of publication | Two crystallographic forms and the absolute structure of 5α,14α-androstane |
| Authors of publication | Crittenden, Christopher M.; DiPasquale, Antonio G. |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2021 |
| Journal volume | 77 |
| Journal issue | 9 |
| a | 7.1465 ± 0.0001 Å |
| b | 22.2064 ± 0.0001 Å |
| c | 30.0679 ± 0.0001 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 4771.72 ± 0.07 Å3 |
| Cell temperature | 90 ± 2 K |
| Ambient diffraction temperature | 90 ± 2 K |
| Number of distinct elements | 2 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0305 |
| Residual factor for significantly intense reflections | 0.0301 |
| Weighted residual factors for significantly intense reflections | 0.0797 |
| Weighted residual factors for all reflections included in the refinement | 0.0799 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.034 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 268157 (current) | 2021-08-21 | cif/ hkl/ Adding structures of 2022419, 2022420, 2022421 via cif-deposit CGI script. |
2022421.cif 2022421.hkl |
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Users of the data should acknowledge the original authors of the
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