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Information card for entry 1506939
Preview
| Coordinates | 1506939.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C19 H23 Cl O4 |
|---|---|
| Calculated formula | C19 H23 Cl O4 |
| SMILES | [C@H]1(CC[C@@H]2[C@H]1CC[C@@H]2C(C(=O)OC)C(=O)OC)c1ccc(Cl)cc1.[C@@H]1(CC[C@H]2[C@@H]1CC[C@H]2C(C(=O)OC)C(=O)OC)c1ccc(Cl)cc1 |
| Title of publication | Three-component, stereoselective palladium-catalyzed synthesis of functionalized bicyclopentanoids. |
| Authors of publication | Hulin, Bernard; Newton, Linda S.; Cabral, Shawn; Walker, Aaron J.; Bordner, Jon |
| Journal of publication | Organic letters |
| Year of publication | 2004 |
| Journal volume | 6 |
| Journal issue | 23 |
| Pages of publication | 4343 - 4345 |
| a | 5.794 ± 0.001 Å |
| b | 7.595 ± 0.002 Å |
| c | 40.65 ± 0.006 Å |
| α | 90° |
| β | 90.91 ± 0.01° |
| γ | 90° |
| Cell volume | 1788.6 ± 0.6 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 | 0.0783 |
| Residual factor for significantly intense reflections | 0.0644 |
| Weighted residual factors for significantly intense reflections | 0.1728 |
| Weighted residual factors for all reflections included in the refinement | 0.1833 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.04 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| 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. |
1506939.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. |
1506939.cif |
| 120071 | 2014-07-11 | Adding DOIs to range 1 structures. | 1506939.cif |
| 51561 | 2012-04-07 | ../uploads/cif-deposit/cod/cif Adding structures of 1506939 via cif-deposit CGI script. |
1506939.cif |
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Users of the data should acknowledge the original authors of the
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