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Information card for entry 7156012
Preview
| Coordinates | 7156012.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | (2Z)-7-phenyl-2-(phenylmethylidine)-1,4,6-triozaspiro[4.5]decane |
|---|---|
| Formula | C20 H20 O3 |
| Calculated formula | C20 H20 O3 |
| SMILES | O1/C(=C\c2ccccc2)CO[C@]21O[C@@H](CCC2)c1ccccc1.O1/C(=C\c2ccccc2)CO[C@@]21O[C@H](CCC2)c1ccccc1 |
| Title of publication | Synthesis of spirocyclic orthoesters by 'anomalous' rhodium(ii)-catalysed intramolecular C-H insertions. |
| Authors of publication | Lombard, Fanny J.; Lepage, Romain J.; Schwartz, Brett D.; Johnston, Ryne C.; Healy, Peter C.; Krenske, Elizabeth H.; Coster, Mark J. |
| Journal of publication | Organic & biomolecular chemistry |
| Year of publication | 2018 |
| Journal volume | 16 |
| Journal issue | 2 |
| Pages of publication | 256 - 261 |
| a | 19.6052 ± 0.0007 Å |
| b | 6.8504 ± 0.0002 Å |
| c | 24.8223 ± 0.0009 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 3333.7 ± 0.2 Å3 |
| Cell temperature | 223 K |
| Ambient diffraction temperature | 223 ± 1 K |
| Number of distinct elements | 3 |
| Space group number | 61 |
| Hermann-Mauguin space group symbol | P b c a |
| Hall space group symbol | -P 2ac 2ab |
| Residual factor for all reflections | 0.1049 |
| Residual factor for significantly intense reflections | 0.0657 |
| Weighted residual factors for significantly intense reflections | 0.1044 |
| Weighted residual factors for all reflections included in the refinement | 0.1168 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.117 |
| Diffraction radiation wavelength | 0.7107 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301861 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/15/ Each referenced PubChem compound corresponds to the full crystal structure. |
7156012.cif |
| 230712 | 2019-11-17 | cif/ Updating files of 7156012 Original log message: Adding full bibliography for 7156012.cif. |
7156012.cif |
| 204018 | 2017-12-06 | cif/ Adding structures of 7156012 via cif-deposit CGI script. |
7156012.cif |
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Users of the data should acknowledge the original authors of the
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