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Information card for entry 1505396
Preview
| Coordinates | 1505396.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider; PubChem |
| Formula | C19 H20 O3 S |
|---|---|
| Calculated formula | C19 H20 O3 S |
| SMILES | S1[C@H](c2cc3ccccc3cc2)[C@H]([C@@H](C1)CC(=O)OCC)C=O |
| Title of publication | Enantioselective organocatalytic double Michael addition reactions. |
| Authors of publication | Li, Hao; Zu, Liansuo; Xie, Hexin; Wang, Jian; Jiang, Wei; Wang, Wei |
| Journal of publication | Organic letters |
| Year of publication | 2007 |
| Journal volume | 9 |
| Journal issue | 9 |
| Pages of publication | 1833 - 1835 |
| a | 9.5518 ± 0.0003 Å |
| b | 5.4857 ± 0.0002 Å |
| c | 16.4179 ± 0.0005 Å |
| α | 90° |
| β | 97.103 ± 0.002° |
| γ | 90° |
| Cell volume | 853.67 ± 0.05 Å3 |
| Cell temperature | 223 ± 2 K |
| Ambient diffraction temperature | 223 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0463 |
| Residual factor for significantly intense reflections | 0.0379 |
| Weighted residual factors for significantly intense reflections | 0.0792 |
| Weighted residual factors for all reflections included in the refinement | 0.0837 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.98 |
| 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. |
1505396.cif |
| 201954 | 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. |
1505396.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. |
1505396.cif |
| 120071 | 2014-07-11 | Adding DOIs to range 1 structures. | 1505396.cif |
| 45574 | 2012-03-20 | ../uploads/cif-deposit/cod/cif Adding structures of 1505396 via cif-deposit CGI script. |
1505396.cif |
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Users of the data should acknowledge the original authors of the
structural data.