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Information card for entry 1502189
Preview
| Coordinates | 1502189.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C21 H22 O2 S |
|---|---|
| Calculated formula | C21 H22 O2 S |
| SMILES | S(=O)(c1ccc(cc1)C)[C@@H]1[C@@H]2C(=C[C@H]1CC2)c1ccc(OC)cc1 |
| Title of publication | Sulfoxide-alkene hybrids: a new class of chiral ligands for the Hayashi-Miyaura reaction. |
| Authors of publication | Thaler, Tobias; Guo, Li-Na; Steib, Andreas K.; Raducan, Mihai; Karaghiosoff, Konstantin; Mayer, Peter; Knochel, Paul |
| Journal of publication | Organic letters |
| Year of publication | 2011 |
| Journal volume | 13 |
| Journal issue | 12 |
| Pages of publication | 3182 - 3185 |
| a | 6.4067 ± 0.0002 Å |
| b | 13.1037 ± 0.0004 Å |
| c | 21.1126 ± 0.0006 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1772.43 ± 0.09 Å3 |
| Cell temperature | 200 ± 2 K |
| Ambient diffraction temperature | 200 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0373 |
| Residual factor for significantly intense reflections | 0.0316 |
| Weighted residual factors for significantly intense reflections | 0.072 |
| Weighted residual factors for all reflections included in the refinement | 0.075 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.095 |
| 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. |
1502189.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. |
1502189.cif |
| 91932 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs. |
1502189.cif |
| 35911 | 2012-02-28 | cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree. |
1502189.cif |
| 35498 | 2012-02-26 | ../uploads/cif-deposit/cod/cif Adding structures of 1502188, 1502189 via cif-deposit CGI script. |
1502189.cif |
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