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Information card for entry 1506663
Preview
| Coordinates | 1506663.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C20 H26 F3 N O4 S Si |
|---|---|
| Calculated formula | C20 H26 F3 N O4 S Si |
| SMILES | S(=O)(=O)(N1[C@]([C@@H]2[C@](C1)(C2)/C=C\[Si](C)(C)C)(C(F)(F)F)C(=O)OC)c1ccc(cc1)C.S(=O)(=O)(N1[C@@]([C@H]2[C@@](C1)(C2)/C=C\[Si](C)(C)C)(C(F)(F)F)C(=O)OC)c1ccc(cc1)C |
| Title of publication | Tandem catalytic carbene addition/bicyclization of enynes. One-step synthesis of fluorinated bicyclic amino esters by ruthenium catalysis. |
| Authors of publication | Eckert, Matthieu; Monnier, Florian; Shchetnikov, Grigorii T.; Titanyuk, Igor D.; Osipov, Serguej N.; Toupet, Loïc; Dérien, Sylvie; Dixneuf, Pierre H. |
| Journal of publication | Organic letters |
| Year of publication | 2005 |
| Journal volume | 7 |
| Journal issue | 17 |
| Pages of publication | 3741 - 3743 |
| a | 14.5342 ± 0.0004 Å |
| b | 11.9275 ± 0.0003 Å |
| c | 14.7603 ± 0.0003 Å |
| α | 90° |
| β | 117.704 ± 0.001° |
| γ | 90° |
| Cell volume | 2265.46 ± 0.1 Å3 |
| Cell temperature | 120 ± 1 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 7 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.1051 |
| Residual factor for significantly intense reflections | 0.098 |
| Weighted residual factors for significantly intense reflections | 0.2564 |
| Weighted residual factors for all reflections included in the refinement | 0.2614 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.134 |
| Diffraction radiation wavelength | 0.71069 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. |
1506663.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. |
1506663.cif |
| 120071 | 2014-07-11 | Adding DOIs to range 1 structures. | 1506663.cif |
| 50482 | 2012-03-31 | ../uploads/cif-deposit/cod/cif Adding structures of 1506663 via cif-deposit CGI script. |
1506663.cif |
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