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Information card for entry 1505503
Preview
| Coordinates | 1505503.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C17 H18 O3 |
|---|---|
| Calculated formula | C17 H18 O3 |
| SMILES | O1C(=O)O[C@]23[C@H]1CC=C([C@H]2CCCC3)c1ccccc1.O1C(=O)O[C@@]23[C@@H]1CC=C([C@@H]2CCCC3)c1ccccc1 |
| Title of publication | Gold-catalyzed tandem C-C and C-O bond formation: a highly diastereoselective formation of cyclohex-4-ene-1,2-diol derivatives. |
| Authors of publication | Lim, Choongmin; Kang, Ji-Eun; Lee, Ji-Eun; Shin, Seunghoon |
| Journal of publication | Organic letters |
| Year of publication | 2007 |
| Journal volume | 9 |
| Journal issue | 18 |
| Pages of publication | 3539 - 3542 |
| a | 10.0439 ± 0.0007 Å |
| b | 9.8777 ± 0.0007 Å |
| c | 27.4151 ± 0.0019 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2719.9 ± 0.3 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 61 |
| Hermann-Mauguin space group symbol | P b c a |
| Hall space group symbol | -P 2ac 2ab |
| Residual factor for all reflections | 0.0896 |
| Residual factor for significantly intense reflections | 0.0642 |
| Weighted residual factors for significantly intense reflections | 0.1605 |
| Weighted residual factors for all reflections included in the refinement | 0.1738 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.15 |
| 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. |
1505503.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. |
1505503.cif |
| 120071 | 2014-07-11 | Adding DOIs to range 1 structures. | 1505503.cif |
| 45677 | 2012-03-20 | ../uploads/cif-deposit/cod/cif Adding structures of 1505503 via cif-deposit CGI script. |
1505503.cif |
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Users of the data should acknowledge the original authors of the
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