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Information card for entry 1503412
Preview
| Coordinates | 1503412.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | 09166a |
|---|---|
| Formula | C27 H30 N2 O4 S |
| Calculated formula | C27 H30 N2 O4 S |
| SMILES | S(=O)(=O)(N1C[C@@H]2C3[C@H](C1)CC(C2)C(=C3)N1C(=O)OC[C@H]1Cc1ccccc1)c1ccc(cc1)C |
| Title of publication | Torquoselective ring closures of chiral amido trienes derived from allenamides. A tandem allene isomerization-pericyclic ring-closure-intramolecular Diels-Alder cycloaddition. |
| Authors of publication | Hayashi, Ryuji; Feltenberger, John B.; Hsung, Richard P. |
| Journal of publication | Organic letters |
| Year of publication | 2010 |
| Journal volume | 12 |
| Journal issue | 6 |
| Pages of publication | 1152 - 1155 |
| a | 6.3398 ± 0.0007 Å |
| b | 10.8464 ± 0.0013 Å |
| c | 34.702 ± 0.004 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2386.2 ± 0.5 Å3 |
| Cell temperature | 123 ± 2 K |
| Ambient diffraction temperature | 123 ± 2 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 | 0.0587 |
| Residual factor for significantly intense reflections | 0.0404 |
| Weighted residual factors for significantly intense reflections | 0.0857 |
| Weighted residual factors for all reflections included in the refinement | 0.0945 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.037 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301775 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/50 Each referenced PubChem compound corresponds to the full crystal structure. |
1503412.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. |
1503412.cif |
| 91932 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs. |
1503412.cif |
| 37284 | 2012-03-01 | ../uploads/cif-deposit/cod/cif Adding structures of 1503412 via cif-deposit CGI script. |
1503412.cif |
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Users of the data should acknowledge the original authors of the
structural data.