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Information card for entry 1506039
Preview
| Coordinates | 1506039.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C19 H20 O4 |
|---|---|
| Calculated formula | C19 H20 O4 |
| SMILES | O[C@]([C@@H]1C(=O)OCC1)(c1ccccc1)[C@@H](OC)c1ccccc1.O[C@@]([C@H]1C(=O)OCC1)(c1ccccc1)[C@H](OC)c1ccccc1 |
| Title of publication | High chelation control of three contiguous stereogenic centers in the Reformatsky reactions of indium enolates with alpha-hydroxy ketones: unexpected stereochemistry of lactone formation. |
| Authors of publication | Babu, Srinivasarao Arulananda; Yasuda, Makoto; Okabe, Yuji; Shibata, Ikuya; Baba, Akio |
| Journal of publication | Organic letters |
| Year of publication | 2006 |
| Journal volume | 8 |
| Journal issue | 14 |
| Pages of publication | 3029 - 3032 |
| a | 9.238 ± 0.002 Å |
| b | 13.245 ± 0.002 Å |
| c | 13.418 ± 0.002 Å |
| α | 90° |
| β | 93.79 ± 0.01° |
| γ | 90° |
| Cell volume | 1638.2 ± 0.5 Å3 |
| Cell temperature | 296.2 K |
| Number of distinct elements | 3 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/a 1 |
| Hall space group symbol | -P 2yab |
| Residual factor for significantly intense reflections | 0.053 |
| Weighted residual factors for all reflections included in the refinement | 0.1336 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.198 |
| Diffraction radiation wavelength | 0.7107 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 193981 (current) | 2017-03-05 | cod/ (antanas@kurmis) Correcting misspelt data item names by using the 'cod_correct_tags' script and the replacement file 'data/replacement-values/replacement_tags.lst' from the cod-tools repository (rev. 5006). The correction was mainly focused on removing misspelt versions of the '_geom_*' data items. |
1506039.cif |
| 176435 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries from ranges 1, 2. |
1506039.cif |
| 120071 | 2014-07-11 | Adding DOIs to range 1 structures. | 1506039.cif |
| 47945 | 2012-03-26 | ../uploads/cif-deposit/cod/cif Adding structures of 1506039 via cif-deposit CGI script. |
1506039.cif |
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Users of the data should acknowledge the original authors of the
structural data.