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Information card for entry 1529506
Preview
| Coordinates | 1529506.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C19 H16 O2 |
|---|---|
| Calculated formula | C19 H16 O2 |
| SMILES | O=C(C1([C@H](C1)C=C)C(=O)c1ccccc1)c1ccccc1 |
| Title of publication | Non-decarbonylative photochemical versus thermal activation of Bu4N[Fe(CO)3(NO)] – the Fe-catalyzed Cloke–Wilson rearrangement of vinyl and arylcyclopropanes |
| Authors of publication | Lin, Che-Hung; Pursley, Dominik; Klein, Johannes E. M. N.; Teske, Johannes; Allen, Jennifer A.; Rami, Fabian; Köhn, Andreas; Plietker, Bernd |
| Journal of publication | Chem. Sci. |
| Year of publication | 2015 |
| Journal volume | 6 |
| Journal issue | 12 |
| Pages of publication | 7034 |
| a | 14.321 ± 0.0008 Å |
| b | 8.9769 ± 0.0005 Å |
| c | 11.71 ± 0.0007 Å |
| α | 90° |
| β | 91.66 ± 0.002° |
| γ | 90° |
| Cell volume | 1504.78 ± 0.15 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 5 |
| Hermann-Mauguin space group symbol | C 1 2 1 |
| Hall space group symbol | C 2y |
| Residual factor for all reflections | 0.0232 |
| Residual factor for significantly intense reflections | 0.0232 |
| Weighted residual factors for significantly intense reflections | 0.0611 |
| Weighted residual factors for all reflections included in the refinement | 0.0612 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.032 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301777 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/52 Each referenced PubChem compound corresponds to the full crystal structure. |
1529506.cif |
| 176428 | 2016-02-13 | Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively. |
1529506.cif |
| 170957 | 2015-12-09 | cif/ Updating files of 1529506, 1529507, 1529508, 1529509 Original log message: Adding full bibliography for 1529506--1529509.cif. |
1529506.cif |
| 153919 | 2015-09-04 | cif/ Adding structures of 1529506, 1529507, 1529508, 1529509 via cif-deposit CGI script. |
1529506.cif |
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Users of the data should acknowledge the original authors of the
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