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Information card for entry 1506482
Preview
| Coordinates | 1506482.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Formula | C20 H21 N O5 S |
|---|---|
| Calculated formula | C20 H21 N O5 S |
| SMILES | S(=O)(=O)(N(C#CC(=O)OCC)Cc1ccc(OC)cc1)c1ccc(C)cc1 |
| Title of publication | An unexpected two-group migration involving a sulfonynamide to nitrile rearrangement. Mechanistic studies of a thermal N ‒> C tosyl rearrangement. |
| Authors of publication | Bendikov, Michael; Duong, Hieu M.; Bolanos, Eduardo; Wudl, Fred |
| Journal of publication | Organic letters |
| Year of publication | 2005 |
| Journal volume | 7 |
| Journal issue | 5 |
| Pages of publication | 783 - 786 |
| a | 7.8726 ± 0.0013 Å |
| b | 8.0401 ± 0.0013 Å |
| c | 17.08 ± 0.003 Å |
| α | 82.933 ± 0.003° |
| β | 81.248 ± 0.003° |
| γ | 69.356 ± 0.003° |
| Cell volume | 997.1 ± 0.3 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 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 | 0.0782 |
| Residual factor for significantly intense reflections | 0.0456 |
| Weighted residual factors for significantly intense reflections | 0.1175 |
| Weighted residual factors for all reflections included in the refinement | 0.1411 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.006 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201954 (current) | 2017-10-13 | cif/ Marking COD entries in range 1 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
1506482.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. |
1506482.cif |
| 120071 | 2014-07-11 | Adding DOIs to range 1 structures. | 1506482.cif |
| 50352 | 2012-03-31 | ../uploads/cif-deposit/cod/cif Adding structures of 1506482 via cif-deposit CGI script. |
1506482.cif |
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Users of the data should acknowledge the original authors of the
structural data.