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Information card for entry 1507824
Preview
| Coordinates | 1507824.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider; PubChem |
| Formula | C17 H25 N O5 S |
|---|---|
| Calculated formula | C17 H25 N O5 S |
| SMILES | S(=O)(=O)(N[C@@H](C(=O)OC(C)C)CC(=O)c1ccccc1)C(C)(C)C |
| Title of publication | A highly diastereoselective decarboxylative mannich reaction of β-keto acids with optically active N-sulfinyl α-imino esters. |
| Authors of publication | Yang, Cui-Feng; Shen, Chen; Wang, Jian-Yong; Tian, Shi-Kai |
| Journal of publication | Organic letters |
| Year of publication | 2012 |
| Journal volume | 14 |
| Journal issue | 12 |
| Pages of publication | 3092 - 3095 |
| a | 9.5206 ± 0.0004 Å |
| b | 10.0215 ± 0.0004 Å |
| c | 10.2741 ± 0.0004 Å |
| α | 90° |
| β | 101.89 ± 0.004° |
| γ | 90° |
| Cell volume | 959.23 ± 0.07 Å3 |
| Cell temperature | 291 ± 2 K |
| Ambient diffraction temperature | 291 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0654 |
| Residual factor for significantly intense reflections | 0.0605 |
| Weighted residual factors for significantly intense reflections | 0.1668 |
| Weighted residual factors for all reflections included in the refinement | 0.1726 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.062 |
| 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. |
1507824.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. |
1507824.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. |
1507824.cif |
| 113526 | 2014-05-13 | cif/ Updating files of 1507824 Original log message: Adding full bibliography for 1507824.cif. |
1507824.cif |
| 91932 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs. |
1507824.cif |
| 62312 | 2012-07-07 | cif/ Adding structures of 1507824 via cif-deposit CGI script. |
1507824.cif |
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Users of the data should acknowledge the original authors of the
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