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Information card for entry 4038495
Preview
| Coordinates | 4038495.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C54 H78 O8 |
|---|---|
| Calculated formula | C54 H78 O8 |
| SMILES | O1[C@@H](O[C@H]([C@@H]2[C@@]3([C@@H](C[C@H]12)[C@H]1[C@@H]([C@@]2([C@@H](CC1)C[C@@H](OC(=O)C)CC2)C)CC3)C)C)c1ccc([C@@H]2O[C@H]([C@@H]3[C@@]4([C@H]([C@H]5[C@@H]([C@@]6([C@@H](CC5)C[C@@H](OC(=O)C)CC6)C)CC4)C[C@@H]3O2)C)C)cc1 |
| Title of publication | Synthesis and Solid-State Dynamics of a Crystalline Steroid Molecular Rotor without the Alkyne Axle: Steroid Dimers Based on a 1,4-Di(1,3-dioxan-2-yl)benzene Moiety. |
| Authors of publication | Vargas-Romero, Katherine; Martínez-Torres, Fátima C; Aguilar-Granda, Andrés; Pérez-Estrada, Salvador; Flores-Alamo, Marcos; Rodríguez-Molina, Braulio; Iglesias-Arteaga, Martín A |
| Journal of publication | The Journal of organic chemistry |
| Year of publication | 2020 |
| Journal volume | 85 |
| Journal issue | 13 |
| Pages of publication | 8501 - 8509 |
| a | 13.4848 ± 0.0008 Å |
| b | 13.8175 ± 0.0009 Å |
| c | 14.4535 ± 0.001 Å |
| α | 74.959 ± 0.006° |
| β | 88.351 ± 0.005° |
| γ | 65.812 ± 0.006° |
| Cell volume | 2363.3 ± 0.3 Å3 |
| Cell temperature | 130 ± 2 K |
| Ambient diffraction temperature | 130 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 1 |
| Hermann-Mauguin space group symbol | P 1 |
| Hall space group symbol | P 1 |
| Residual factor for all reflections | 0.092 |
| Residual factor for significantly intense reflections | 0.0595 |
| Weighted residual factors for significantly intense reflections | 0.121 |
| Weighted residual factors for all reflections included in the refinement | 0.1445 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.065 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301828 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/03/ Each referenced PubChem compound corresponds to the full crystal structure. |
4038495.cif |
| 253732 | 2020-07-04 | cif/ Updating files of 4038495, 4038496 Original log message: Adding full bibliography for 4038495--4038496.cif. |
4038495.cif |
| 253155 | 2020-06-14 | cif/ Adding structures of 4038495 via cif-deposit CGI script. |
4038495.cif |
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Users of the data should acknowledge the original authors of the
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