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Information card for entry 1503553
Preview
| Coordinates | 1503553.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C11 H17 Cl O2 |
|---|---|
| Calculated formula | C11 H17 Cl O2 |
| SMILES | [C@@H]1([C@@H](CC[C@H]2[C@@]1(CCC2)O)Cl)C(=O)C.[C@H]1([C@H](CC[C@@H]2[C@]1(CCC2)O)Cl)C(=O)C |
| 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 | 8.0876 ± 0.0005 Å |
| b | 14.5181 ± 0.0008 Å |
| c | 10.8895 ± 0.0007 Å |
| α | 90° |
| β | 122.497 ± 0.004° |
| γ | 90° |
| Cell volume | 1078.4 ± 0.12 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 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 | 0.0583 |
| Residual factor for significantly intense reflections | 0.0425 |
| Weighted residual factors for significantly intense reflections | 0.1015 |
| Weighted residual factors for all reflections included in the refinement | 0.1101 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.06 |
| 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. |
1503553.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. |
1503553.cif |
| 91932 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs. |
1503553.cif |
| 37918 | 2012-03-04 | ../uploads/cif-deposit/cod/cif Adding structures of 1503553 via cif-deposit CGI script. |
1503553.cif |
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Users of the data should acknowledge the original authors of the
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