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Information card for entry 1504727
Preview
| Coordinates | 1504727.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C15 H18 O3 |
|---|---|
| Calculated formula | C15 H18 O3 |
| SMILES | O[C@H]1[C@H](OC(=O)c2ccccc12)C1CCCCC1.O[C@@H]1[C@@H](OC(=O)c2ccccc12)C1CCCCC1 |
| Title of publication | Oxidative rearrangements of isobenzofurans: studies toward the synthesis of the ajudazols. |
| Authors of publication | Hobson, Stephen J.; Parkin, Andrew; Marquez, Rodolfo |
| Journal of publication | Organic letters |
| Year of publication | 2008 |
| Journal volume | 10 |
| Journal issue | 13 |
| Pages of publication | 2813 - 2816 |
| a | 19.15 ± 0.013 Å |
| b | 5.058 ± 0.003 Å |
| c | 12.838 ± 0.01 Å |
| α | 90° |
| β | 97.09 ± 0.02° |
| γ | 90° |
| Cell volume | 1234 ± 1.5 Å3 |
| Cell temperature | 100 K |
| Ambient diffraction temperature | 100 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 | 0.1909 |
| Residual factor for significantly intense reflections | 0.0771 |
| Weighted residual factors for all reflections | 0.1766 |
| Weighted residual factors for significantly intense reflections | 0.1382 |
| Weighted residual factors for all reflections included in the refinement | 0.1766 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.8991 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301775 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/50 Each referenced PubChem compound corresponds to the full crystal structure. |
1504727.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. |
1504727.cif |
| 120071 | 2014-07-11 | Adding DOIs to range 1 structures. | 1504727.cif |
| 42319 | 2012-03-13 | ../uploads/cif-deposit/cod/cif Adding structures of 1504727 via cif-deposit CGI script. |
1504727.cif |
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Users of the data should acknowledge the original authors of the
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