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Information card for entry 1505830
Preview
| Coordinates | 1505830.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Formula | C25 H24 O2 S |
|---|---|
| Calculated formula | C25 H24 O2 S |
| SMILES | S(=O)(=O)(C(=C(/CC=C)c1ccccc1)/c1ccc(cc1)C)c1ccc(cc1)C |
| Title of publication | Highly regio- and stereoselective synthesis of tetrasubstituted olefins by the three-component tandem reaction of allylzinc bromide, acetylenic sulfone, and halohydrocarbon. |
| Authors of publication | Xie, Meihua; Wang, Jialiang; Gu, Xiaoxia; Sun, Ying; Wang, Shaowu |
| Journal of publication | Organic letters |
| Year of publication | 2006 |
| Journal volume | 8 |
| Journal issue | 3 |
| Pages of publication | 431 - 434 |
| a | 8.5858 ± 0.0006 Å |
| b | 11.5065 ± 0.0008 Å |
| c | 11.7576 ± 0.0008 Å |
| α | 72.062 ± 0.001° |
| β | 82.806 ± 0.001° |
| γ | 72.604 ± 0.001° |
| Cell volume | 1053.85 ± 0.13 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 | 0.0791 |
| Residual factor for significantly intense reflections | 0.0744 |
| Weighted residual factors for significantly intense reflections | 0.1852 |
| Weighted residual factors for all reflections included in the refinement | 0.1898 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.153 |
| 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. |
1505830.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. |
1505830.cif |
| 120071 | 2014-07-11 | Adding DOIs to range 1 structures. | 1505830.cif |
| 47775 | 2012-03-26 | ../uploads/cif-deposit/cod/cif Adding structures of 1505830 via cif-deposit CGI script. |
1505830.cif |
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Users of the data should acknowledge the original authors of the
structural data.