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Information card for entry 1554878
Preview
| Coordinates | 1554878.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | JSGP952CRIS |
|---|---|
| Chemical name | ((1S,5S,6Z,8Z)-cyclonona-6,8-diene-1,5-diyl)bis(methylene) bis(((S)-1-phenylethyl)carbamate) |
| Formula | C29 H36 N2 O4 |
| Calculated formula | C29 H36 N2 O4 |
| SMILES | [C@@H]1(/C=C\C=C/[C@@H](CCC1)COC(=O)N[C@@H](C)c1ccccc1)COC(=O)N[C@@H](C)c1ccccc1 |
| Title of publication | A two-step, stereoselective synthesis of nine- and ten-membered carbocycles from phthalates. |
| Authors of publication | Prado, Gustavo; Veiga, Alberte X.; Fernández-Nieto, Fernando; Paleo, M. Rita; Sardina, F. Javier |
| Journal of publication | Organic letters |
| Year of publication | 2015 |
| Journal volume | 17 |
| Journal issue | 9 |
| Pages of publication | 2054 - 2057 |
| a | 8.527 ± 0.0004 Å |
| b | 16.7982 ± 0.0007 Å |
| c | 9.3056 ± 0.0004 Å |
| α | 90° |
| β | 102.717 ± 0.003° |
| γ | 90° |
| Cell volume | 1300.22 ± 0.1 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0594 |
| Residual factor for significantly intense reflections | 0.042 |
| Weighted residual factors for significantly intense reflections | 0.0901 |
| Weighted residual factors for all reflections included in the refinement | 0.0972 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.061 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301780 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure. |
1554878.cif |
| 238174 | 2019-11-24 | cif/ Adding structures of 1554878 via cif-deposit CGI script. |
1554878.cif |
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Users of the data should acknowledge the original authors of the
structural data.