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Information card for entry 1513444
Preview
| Coordinates | 1513444.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C24 H29 N O3 S |
|---|---|
| Calculated formula | C24 H29 N O3 S |
| SMILES | C1(=O)C[C@H]2[C@@H]([C@@H](c3ccccc3C2=C1c1ccccc1)NS(C(C)(C)C)=O)C.O |
| Title of publication | Asymmetric allylation/Pauson-Khand reaction: a simple entry to polycyclic amines. Application to the synthesis of aminosteroid analogues |
| Authors of publication | Fustero, Santos; Lázaro, Rubén; Aiguabella, Nuria; Riera, Antoni; Simón-Fuentes, Antonio; Barrio, Pablo |
| Journal of publication | Organic Letters |
| Year of publication | 2014 |
| Journal volume | 16 |
| Journal issue | 4 |
| Pages of publication | 1224 - 1227 |
| a | 5.86956 ± 0.00007 Å |
| b | 16.1458 ± 0.0002 Å |
| c | 22.8868 ± 0.0003 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2168.95 ± 0.05 Å3 |
| Cell temperature | 100.3 ± 0.6 K |
| Ambient diffraction temperature | 100.3 ± 0.6 K |
| Number of distinct elements | 5 |
| 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 | 0.0261 |
| Residual factor for significantly intense reflections | 0.0254 |
| Weighted residual factors for significantly intense reflections | 0.066 |
| Weighted residual factors for all reflections included in the refinement | 0.0666 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.052 |
| 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 |
|---|---|---|---|
| 301776 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/51 Each referenced PubChem compound corresponds to the full crystal structure. |
1513444.cif |
| 218674 | 2019-09-22 | cif/1/51/ Updated bibliographic information in entries 1513443-1513444, 1514259. |
1513444.cif |
| 176729 | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1513444.cif |
| 104580 | 2014-03-11 | cif/ Adding structures of 1513444 via cif-deposit CGI script. |
1513444.cif |
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Users of the data should acknowledge the original authors of the
structural data.