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Information card for entry 4105233
Preview
| Coordinates | 4105233.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C45 H52 Cl5 N O4 P Rh |
|---|---|
| Calculated formula | C45 H52 Cl5 N O4 P Rh |
| SMILES | C1([C@H]2[C@H](C(c3ccccc3)(c3ccccc3)O[P](N3CCCC3)(O1)[Rh]134([CH]5=[CH]1CC[CH]3=[CH]4CC5)Cl)OC(C)(C)O2)(c1ccccc1)c1ccccc1.C(Cl)Cl.C(Cl)Cl |
| Title of publication | Enantioselective Rhodium-Catalyzed [2 + 2 + 2] Cycloadditions of Terminal Alkynes and Alkenyl Isocyanates: Mechanistic Insights Lead to a Unified Model that Rationalizes Product Selectivity |
| Authors of publication | Derek M. Dalton; Kevin M. Oberg; Robert T. Yu; Ernest E. Lee; Stéphane Perreault; Mark Emil Oinen; Melissa L. Pease; Guillaume Malik; Tomislav Rovis |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2009 |
| Journal volume | 131 |
| Pages of publication | 15717 - 15728 |
| a | 10.8926 ± 0.0007 Å |
| b | 18.1189 ± 0.0011 Å |
| c | 11.223 ± 0.0007 Å |
| α | 90° |
| β | 91.835 ± 0.003° |
| γ | 90° |
| Cell volume | 2213.9 ± 0.2 Å3 |
| Cell temperature | 120 K |
| Ambient diffraction temperature | 120 K |
| Number of distinct elements | 7 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0246 |
| Residual factor for significantly intense reflections | 0.0232 |
| Weighted residual factors for significantly intense reflections | 0.0574 |
| Weighted residual factors for all reflections included in the refinement | 0.0581 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.018 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178798 (current) | 2016-03-21 | cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/52. |
4105233.cif |
| 120076 | 2014-07-11 | Adding DOIs to range 4/10 structures. | 4105233.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4105233.cif |
| 30427 | 2011-11-12 | ../uploads/cif-deposit/cod/cif Adding structures of 4105233 via cif-deposit CGI script. |
4105233.cif |
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Users of the data should acknowledge the original authors of the
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