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Information card for entry 4028960
Preview
| Coordinates | 4028960.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | Paquette 1523 |
|---|---|
| Formula | C19 H22 N2 O7 |
| Calculated formula | C19 H22 N2 O7 |
| SMILES | [C@@]12(CCC(=O)C[C@H]1CCCC[C@@H]2OC(=O)c1cc(cc(c1)N(=O)=O)N(=O)=O)C.[C@]12(CCC(=O)C[C@@H]1CCCC[C@H]2OC(=O)c1cc(cc(c1)N(=O)=O)N(=O)=O)C |
| Title of publication | Enolization Regioselectivity Involving Stereoisomeric 4a-Methyl-5-methoxyperhydrobenzo[7]annulen-2-ones |
| Authors of publication | Wang, Xiaozhao; Butler, Sean C.; Gallucci, Judith C.; Paquette, Leo A. |
| Journal of publication | The Journal of Organic Chemistry |
| Year of publication | 2009 |
| Journal volume | 74 |
| Journal issue | 17 |
| Pages of publication | 6825 - 6830 |
| a | 16.611 ± 0.0004 Å |
| b | 11.5186 ± 0.0003 Å |
| c | 9.8507 ± 0.0002 Å |
| α | 90° |
| β | 99.385 ± 0.001° |
| γ | 90° |
| Cell volume | 1859.56 ± 0.08 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.0651 |
| Residual factor for significantly intense reflections | 0.047 |
| Weighted residual factors for significantly intense reflections | 0.1234 |
| Weighted residual factors for all reflections included in the refinement | 0.1349 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.028 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301812 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 4/02/ Each referenced PubChem compound corresponds to the full crystal structure. |
4028960.cif |
| 178468 | 2016-03-21 | cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/89. |
4028960.cif |
| 99156 | 2014-01-30 | cif/ Adding structures of 4028960 via cif-deposit CGI script. |
4028960.cif |
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Users of the data should acknowledge the original authors of the
structural data.