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Information card for entry 7153467
Preview
| Coordinates | 7153467.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C25 H20 O3 |
|---|---|
| Calculated formula | C25 H20 O3 |
| SMILES | c1(=O)cc(c2ccccc2o1)C1=C(C(=O)[C@@H]2[C@H]1[C@H]1CC[C@@H]2C1)c1ccccc1.c1(=O)cc(c2ccccc2o1)C1=C(C(=O)[C@H]2[C@@H]1[C@@H]1CC[C@H]2C1)c1ccccc1 |
| Title of publication | Atropisomerisation in sterically hindered α,β-disubstituted cyclopentenones derived from an intermolecular cobalt(0)-mediated Pauson-Khand reaction. |
| Authors of publication | Moulton, Benjamin E.; Lynam, Jason M.; Duhme-Klair, Anne-Kathrin; Zheng, Wenxu; Lin, Zhenyang; Fairlamb, Ian J. S. |
| Journal of publication | Organic & biomolecular chemistry |
| Year of publication | 2010 |
| Journal volume | 8 |
| Journal issue | 23 |
| Pages of publication | 5398 - 5403 |
| a | 13.6217 ± 0.0008 Å |
| b | 12.1491 ± 0.0007 Å |
| c | 12.2859 ± 0.0007 Å |
| α | 90° |
| β | 111.679 ± 0.001° |
| γ | 90° |
| Cell volume | 1889.4 ± 0.19 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0692 |
| Residual factor for significantly intense reflections | 0.0464 |
| Weighted residual factors for significantly intense reflections | 0.1106 |
| Weighted residual factors for all reflections included in the refinement | 0.1213 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.035 |
| Diffraction radiation wavelength | 0.71073 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. |
7153467.cif |
| 180320 | 2016-03-26 | cif/7/15/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/15/34. |
7153467.cif |
| 93784 | 2014-01-13 | cif/ Adding structures of 7153466, 7153467 via cif-deposit CGI script. |
7153467.cif |
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Users of the data should acknowledge the original authors of the
structural data.