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Information card for entry 1505840
Preview
| Coordinates | 1505840.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C26 H31 N O5 S |
|---|---|
| Calculated formula | C26 H31 N O5 S |
| SMILES | S(=O)(=O)(Cc1ccccc1)[C@@]1([C@@H](c2ccccc2N(C1=O)C)CC(=O)OC(C)(C)C)CC=C.S(=O)(=O)(Cc1ccccc1)[C@]1([C@H](c2ccccc2N(C1=O)C)CC(=O)OC(C)(C)C)CC=C |
| Title of publication | Solid-phase approach to tetrahydroquinolones using a sulfur linker cleaved by SmI2. |
| Authors of publication | Turner, Kristy L.; Baker, Thomas M.; Islam, Saidul; Procter, David J.; Stefaniak, Mark |
| Journal of publication | Organic letters |
| Year of publication | 2006 |
| Journal volume | 8 |
| Journal issue | 2 |
| Pages of publication | 329 - 332 |
| a | 10.8283 ± 0.0013 Å |
| b | 11.0456 ± 0.0013 Å |
| c | 12.277 ± 0.002 Å |
| α | 103.161 ± 0.002° |
| β | 113.007 ± 0.002° |
| γ | 103.923 ± 0.001° |
| Cell volume | 1223.9 ± 0.3 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0641 |
| Residual factor for significantly intense reflections | 0.0395 |
| Weighted residual factors for significantly intense reflections | 0.0798 |
| Weighted residual factors for all reflections included in the refinement | 0.0851 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.879 |
| 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. |
1505840.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. |
1505840.cif |
| 120071 | 2014-07-11 | Adding DOIs to range 1 structures. | 1505840.cif |
| 47779 | 2012-03-26 | ../uploads/cif-deposit/cod/cif Adding structures of 1505837, 1505838, 1505839, 1505840 via cif-deposit CGI script. |
1505840.cif |
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Users of the data should acknowledge the original authors of the
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