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Information card for entry 1506174
Preview
| Coordinates | 1506174.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C13 H18 N2 O5 S2 |
|---|---|
| Calculated formula | C13 H18 N2 O5 S2 |
| SMILES | S(=O)(=O)(N1[C@H]2NS(=O)(=O)OC[C@@H]1CCC2)c1ccc(cc1)C.S(=O)(=O)(N1[C@@H]2NS(=O)(=O)OC[C@H]1CCC2)c1ccc(cc1)C |
| Title of publication | New aspects of catalytic intramolecular C-H amination: unexpected formation of a seven-membered ring in nitrogen-containing systems. |
| Authors of publication | Toumieux, Sylvestre; Compain, Philippe; Martin, Olivier R.; Selkti, Mohamed |
| Journal of publication | Organic letters |
| Year of publication | 2006 |
| Journal volume | 8 |
| Journal issue | 20 |
| Pages of publication | 4493 - 4496 |
| a | 15.5689 ± 0.0003 Å |
| b | 11.3899 ± 0.0002 Å |
| c | 17.4891 ± 0.0004 Å |
| α | 90° |
| β | 96.7179 ± 0.0011° |
| γ | 90° |
| Cell volume | 3080.02 ± 0.11 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0629 |
| Residual factor for significantly intense reflections | 0.0461 |
| Weighted residual factors for significantly intense reflections | 0.132 |
| Weighted residual factors for all reflections included in the refinement | 0.1474 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.95 |
| 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. |
1506174.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. |
1506174.cif |
| 120071 | 2014-07-11 | Adding DOIs to range 1 structures. | 1506174.cif |
| 48060 | 2012-03-26 | ../uploads/cif-deposit/cod/cif Adding structures of 1506174 via cif-deposit CGI script. |
1506174.cif |
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Users of the data should acknowledge the original authors of the
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