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Information card for entry 1514705
Preview
| Coordinates | 1514705.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C19 H21 N O3 |
|---|---|
| Calculated formula | C19 H21 N O3 |
| SMILES | O(N=Cc1ccccc1)C(=O)OCc1ccc(cc1)C(C)(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 | 6.229 ± 0.003 Å |
| b | 11.758 ± 0.007 Å |
| c | 12.009 ± 0.007 Å |
| α | 88.61 ± 0.04° |
| β | 77.64 ± 0.06° |
| γ | 83.8 ± 0.04° |
| Cell volume | 854.1 ± 0.8 Å3 |
| Cell temperature | 173 K |
| Ambient diffraction temperature | 173 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for significantly intense reflections | 0.0752 |
| Weighted residual factors for all reflections included in the refinement | 0.2094 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.899 |
| 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. |
1514705.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. |
1514705.cif |
| 110231 | 2014-04-18 | cif/ Adding structures of 1514705, 1514706, 1514707, 1514708 via cif-deposit CGI script. |
1514705.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.