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Information card for entry 4021473
Preview
| Coordinates | 4021473.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider; PubChem |
| Formula | C27 H30 N2 O5 S2 |
|---|---|
| Calculated formula | C27 H30 N2 O5 S2 |
| SMILES | S(=O)(=O)(N[C@H](C(=O)NC[C@](Sc1ccccc1)(C(=O)OC)C)Cc1ccccc1)c1ccc(cc1)C |
| Title of publication | S~N~2 Reaction of Sulfur Nucleophiles with Hindered Sulfamidates: Enantioselective Synthesis of α-Methylisocysteine |
| Authors of publication | Alberto Avenoza; Jesús H. Busto; Gonzalo Jiménez-Osés; Jesús M. Peregrina |
| Journal of publication | Journal of Organic Chemistry |
| Year of publication | 2006 |
| Journal volume | 71 |
| Pages of publication | 1692 - 1695 |
| a | 15.104 ± 0.0004 Å |
| b | 6.16 ± 0.0002 Å |
| c | 16.064 ± 0.0005 Å |
| α | 90° |
| β | 117.063 ± 0.001° |
| γ | 90° |
| Cell volume | 1330.96 ± 0.07 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 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 | 0.0865 |
| Residual factor for significantly intense reflections | 0.0551 |
| Weighted residual factors for significantly intense reflections | 0.1245 |
| Weighted residual factors for all reflections included in the refinement | 0.1416 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.059 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301812 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 4/02/ Each referenced PubChem compound corresponds to the full crystal structure. |
4021473.cif |
| 201982 | 2017-10-13 | cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
4021473.cif |
| 178392 | 2016-03-21 | cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/14. |
4021473.cif |
| 120074 | 2014-07-11 | Adding DOIs to range 4/02 structures. | 4021473.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4021473.cif |
| 966 | 2010-01-30 | cif/ Adding _cod_database_code tags to all COD entries. Adding tag description to the cif_cod.dic dictionary so that COD entries can be validated. |
4021473.cif |
| 853 | 2009-11-16 | cif/ Reconstructing spacegroup designators from the symmetry operators were possible. The comands used can be found in the log file reformat-spacegroups-2009.11.14.log committed with the current revision. Only lines that contained spacegroup designators were changed, and all files pass vcif test after the conversion. |
4021473.cif |
| 111 | 2008-02-10 | Adding processed CIF files with datat from the J-Org-Chem-2006/. |
4021473.cif |
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Users of the data should acknowledge the original authors of the
structural data.