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Information card for entry 1542949
Preview
| Coordinates | 1542949.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C29 H44 O4 |
|---|---|
| Calculated formula | C29 H44 O4 |
| SMILES | O[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3C[C@H](OC(=O)C)[C@@H]2[C@@H](C2=CC[C@H](CO2)C)C)C)C1)C |
| Title of publication | Regioselective Spirostan E-Ring Opening for the Synthesis of Dihydropyran Steroidal Frameworks. |
| Authors of publication | Hilario-Martínez, J Ciciolil; Zeferino-Díaz, Reyna; Muñoz-Hernández, Miguel A; Hernández-Linares, Ma Guadalupe; Cabellos, José Luis; Merino, Gabriel; Sandoval-Ramírez, Jesús; Jin, Zhendong; Fernández-Herrera, María A |
| Journal of publication | Organic letters |
| Year of publication | 2016 |
| Journal volume | 18 |
| Journal issue | 8 |
| Pages of publication | 1772 - 1775 |
| a | 13.38314 ± 0.00017 Å |
| b | 6.24052 ± 0.00006 Å |
| c | 16.58575 ± 0.00016 Å |
| α | 90° |
| β | 105.584 ± 0.0012° |
| γ | 90° |
| Cell volume | 1334.28 ± 0.03 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 | 0.0524 |
| Residual factor for significantly intense reflections | 0.0517 |
| Weighted residual factors for significantly intense reflections | 0.1446 |
| Weighted residual factors for all reflections included in the refinement | 0.1455 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.04 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301779 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure. |
1542949.cif |
| 182533 | 2016-05-04 | cif/ Updating files of 1542949 Original log message: Adding full bibliography for 1542949.cif. |
1542949.cif |
| 180212 | 2016-03-26 | cif/ Adding structures of 1542949 via cif-deposit CGI script. |
1542949.cif |
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Users of the data should acknowledge the original authors of the
structural data.