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Information card for entry 4112245
Preview
| Coordinates | 4112245.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | MAGYT01 |
|---|---|
| Formula | C26 H22 O3 S |
| Calculated formula | C26 H22 O3 S |
| SMILES | S(=O)(=O)(c1ccccc1)C1=C(O)C=C(CC(c2ccccc2)C=C1)c1ccccc1 |
| Title of publication | Remarkably Facile Hexatriene Electrocyclizations as a Route to Functionalized Cyclohexenones via Ring Expansion of Cyclobutenones |
| Authors of publication | Nabi A. Magomedov; Piero L. Ruggiero; Yuchen Tang |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2004 |
| Journal volume | 126 |
| Pages of publication | 1624 - 1625 |
| a | 8.1957 ± 0.0006 Å |
| b | 9.8799 ± 0.0007 Å |
| c | 13.1784 ± 0.0009 Å |
| α | 99.176 ± 0.001° |
| β | 98.87 ± 0.001° |
| γ | 98.501 ± 0.001° |
| Cell volume | 1024.45 ± 0.13 Å3 |
| Cell temperature | 193 ± 2 K |
| Ambient diffraction temperature | 193 ± 2 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 all reflections | 0.0675 |
| Residual factor for significantly intense reflections | 0.0521 |
| Weighted residual factors for significantly intense reflections | 0.1237 |
| Weighted residual factors for all reflections included in the refinement | 0.131 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.022 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301833 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/11/ Each referenced PubChem compound corresponds to the full crystal structure. |
4112245.cif |
| 178893 | 2016-03-22 | cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/22. |
4112245.cif |
| 120077 | 2014-07-12 | Adding DOIs to range 4/11 structures. | 4112245.cif |
| 64613 | 2012-08-20 | cif/ Adding structures of 4112245 via cif-deposit CGI script. |
4112245.cif |
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Users of the data should acknowledge the original authors of the
structural data.