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Information card for entry 1504901
Preview
| Coordinates | 1504901.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Formula | C16 H22 O5 |
|---|---|
| Calculated formula | C16 H22 O5 |
| SMILES | O1C[C@](O[C@@](OC)([C@@]1(OC)C)C)(C=O)Cc1ccccc1 |
| Title of publication | Enantiopure 2-substituted glyceraldehyde derivatives by aza-Claisen rearrangement or C-alkylation of enamines. |
| Authors of publication | Bridgwood, Katy L.; Tzschucke, C. Christoph; O'Brien, Matthew; Wittrock, Sven; Goodman, Jonathan M.; Davies, John E.; Logan, Angus W. J.; Hüttl, Matthias R M; Ley, Steven V. |
| Journal of publication | Organic letters |
| Year of publication | 2008 |
| Journal volume | 10 |
| Journal issue | 20 |
| Pages of publication | 4537 - 4540 |
| a | 22.3552 ± 0.0004 Å |
| b | 6.7979 ± 0.0002 Å |
| c | 11.9364 ± 0.0003 Å |
| α | 90° |
| β | 117.424 ± 0.002° |
| γ | 90° |
| Cell volume | 1610.11 ± 0.07 Å3 |
| Cell temperature | 180 ± 2 K |
| Ambient diffraction temperature | 180 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 5 |
| Hermann-Mauguin space group symbol | C 1 2 1 |
| Hall space group symbol | C 2y |
| Residual factor for all reflections | 0.0578 |
| Residual factor for significantly intense reflections | 0.0438 |
| Weighted residual factors for significantly intense reflections | 0.0954 |
| Weighted residual factors for all reflections included in the refinement | 0.1034 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.052 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201954 (current) | 2017-10-13 | cif/ Marking COD entries in range 1 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
1504901.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. |
1504901.cif |
| 91932 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs. |
1504901.cif |
| 42446 | 2012-03-13 | ../uploads/cif-deposit/cod/cif Adding structures of 1504901 via cif-deposit CGI script. |
1504901.cif |
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Users of the data should acknowledge the original authors of the
structural data.