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Information card for entry 1503551
Preview
| Coordinates | 1503551.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C13 H21 Cl O4 |
|---|---|
| Calculated formula | C13 H21 Cl O4 |
| SMILES | [C@H]1([C@H]([C@]([C@@](CC1)(C(=O)OCC)C)(C)O)C(=O)C)Cl.[C@@H]1([C@@H]([C@@]([C@](CC1)(C(=O)OCC)C)(C)O)C(=O)C)Cl |
| Title of publication | Access to polyfunctionalized diquinanes, hydrindanes, and decalines via TiCl4 promoted Michael-aldol and Baylis-Hillman reactions. |
| Authors of publication | Ressault, Blandine; Jaunet, Alexis; Geoffroy, Philippe; Goudedranche, Sébastien; Miesch, Michel |
| Journal of publication | Organic letters |
| Year of publication | 2012 |
| Journal volume | 14 |
| Journal issue | 1 |
| Pages of publication | 366 - 369 |
| a | 10.0884 ± 0.0004 Å |
| b | 10.8974 ± 0.0006 Å |
| c | 14.8238 ± 0.0007 Å |
| α | 90° |
| β | 119.668 ± 0.003° |
| γ | 90° |
| Cell volume | 1416.05 ± 0.12 Å3 |
| Cell temperature | 193 ± 2 K |
| Ambient diffraction temperature | 193 ± 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 | 0.0698 |
| Residual factor for significantly intense reflections | 0.0492 |
| Weighted residual factors for significantly intense reflections | 0.114 |
| Weighted residual factors for all reflections included in the refinement | 0.1239 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.073 |
| 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. |
1503551.cif |
| 176432 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries. |
1503551.cif |
| 91932 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs. |
1503551.cif |
| 37916 | 2012-03-04 | ../uploads/cif-deposit/cod/cif Adding structures of 1503551 via cif-deposit CGI script. |
1503551.cif |
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Users of the data should acknowledge the original authors of the
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