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Information card for entry 4114211
Preview
| Coordinates | 4114211.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Common name | anne |
|---|---|
| Formula | C23 H30 O2 S |
| Calculated formula | C23 H30 O2 S |
| SMILES | S(=O)(c1ccc(cc1)C)C([C@@](CC)(CCCC)[C@@H](O)c1ccccc1)=C.S(=O)(c1ccc(cc1)C)C([C@](CC)(CCCC)[C@H](O)c1ccccc1)=C |
| Title of publication | Four-Component Reactions for a New Diastereoselective Synthesis of Chiral Quaternary Centers |
| Authors of publication | Genia Sklute; Deborah Amsallem; Amal Shabli; Jos P. Varghese; Ilan Marek |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2003 |
| Journal volume | 125 |
| Pages of publication | 11776 - 11777 |
| a | 8.822 ± 0.002 Å |
| b | 10.189 ± 0.002 Å |
| c | 12.997 ± 0.002 Å |
| α | 104.96 ± 0.03° |
| β | 98.34 ± 0.03° |
| γ | 108.47 ± 0.03° |
| Cell volume | 1037.2 ± 0.5 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1408 |
| Residual factor for significantly intense reflections | 0.0687 |
| Weighted residual factors for significantly intense reflections | 0.1693 |
| Weighted residual factors for all reflections included in the refinement | 0.2108 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.958 |
| Diffraction radiation wavelength | 0.7107 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201982 (current) | 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. |
4114211.cif |
| 178913 | 2016-03-22 | cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/42. |
4114211.cif |
| 120077 | 2014-07-12 | Adding DOIs to range 4/11 structures. | 4114211.cif |
| 67496 | 2012-09-27 | cif/ Adding structures of 4114211 via cif-deposit CGI script. |
4114211.cif |
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Users of the data should acknowledge the original authors of the
structural data.