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Information card for entry 1506172
Preview
| Coordinates | 1506172.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Formula | C13 H20 N2 O5 S2 |
|---|---|
| Calculated formula | C13 H20 N2 O5 S2 |
| SMILES | S(=O)(=O)(N1C(CCCC1)COS(=O)(=O)N)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 | 8.536 ± 0.0002 Å |
| b | 9.6894 ± 0.0003 Å |
| c | 10.5913 ± 0.0003 Å |
| α | 79.31 ± 0.002° |
| β | 68.379 ± 0.002° |
| γ | 79.786 ± 0.002° |
| Cell volume | 794.51 ± 0.04 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 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 | 0.0502 |
| Residual factor for significantly intense reflections | 0.0381 |
| Weighted residual factors for significantly intense reflections | 0.0952 |
| Weighted residual factors for all reflections included in the refinement | 0.1041 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.03 |
| 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. |
1506172.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. |
1506172.cif |
| 120071 | 2014-07-11 | Adding DOIs to range 1 structures. | 1506172.cif |
| 48058 | 2012-03-26 | ../uploads/cif-deposit/cod/cif Adding structures of 1506172 via cif-deposit CGI script. |
1506172.cif |
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Users of the data should acknowledge the original authors of the
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