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Information card for entry 1514707
Preview
| Coordinates | 1514707.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C17 H17 N O6 S |
|---|---|
| Calculated formula | C17 H17 N O6 S |
| SMILES | S(=O)(=O)(Oc1ccc(cc1)COC(=O)O/N=C(/c1ccccc1)C)C |
| Title of publication | Rapid and selective spiro-cyclisations of O-centred radicals onto aromatic acceptors |
| Authors of publication | McBurney, Roy T.; Eisenschmidt, Annika; Slawin, Alexandra M. Z.; Walton, John C. |
| Journal of publication | Chemical Science |
| Year of publication | 2013 |
| Journal volume | 4 |
| Journal issue | 5 |
| Pages of publication | 2028 |
| a | 5.707 ± 0.007 Å |
| b | 7.877 ± 0.011 Å |
| c | 18.99 ± 0.03 Å |
| α | 98.61 ± 0.06° |
| β | 91.4 ± 0.08° |
| γ | 91.03 ± 0.03° |
| Cell volume | 844 ± 2 Å3 |
| Cell temperature | 173 K |
| Ambient diffraction temperature | 173 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 significantly intense reflections | 0.1261 |
| Weighted residual factors for all reflections included in the refinement | 0.4028 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.233 |
| Diffraction radiation wavelength | 1.54187 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301776 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/51 Each referenced PubChem compound corresponds to the full crystal structure. |
1514707.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. |
1514707.cif |
| 110231 | 2014-04-18 | cif/ Adding structures of 1514705, 1514706, 1514707, 1514708 via cif-deposit CGI script. |
1514707.cif |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.