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Information card for entry 4105232
Preview
| Coordinates | 4105232.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C51 H64 Cl N O4 P Rh |
|---|---|
| Calculated formula | C51 H64 Cl N O4 P Rh |
| SMILES | C1([C@H]2[C@H](C(c3cc(cc(c3)C)C)(c3cc(cc(c3)C)C)O[P](N3CCCC3)(O1)[Rh]134([CH]5=[CH]1CC[CH]4=[CH]3CC5)Cl)OC(C)(C)O2)(c1cc(cc(c1)C)C)c1cc(cc(c1)C)C |
| 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 | 15.3754 ± 0.0004 Å |
| b | 17.3853 ± 0.0004 Å |
| c | 18.1214 ± 0.0004 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 4844 ± 0.2 Å3 |
| Cell temperature | 120 K |
| Ambient diffraction temperature | 120 K |
| Number of distinct elements | 7 |
| 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 | 0.0916 |
| Residual factor for significantly intense reflections | 0.0532 |
| Weighted residual factors for significantly intense reflections | 0.1025 |
| Weighted residual factors for all reflections included in the refinement | 0.1183 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.006 |
| 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. |
4105232.cif |
| 120076 | 2014-07-11 | Adding DOIs to range 4/10 structures. | 4105232.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4105232.cif |
| 30426 | 2011-11-12 | ../uploads/cif-deposit/cod/cif Adding structures of 4105232 via cif-deposit CGI script. |
4105232.cif |
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Users of the data should acknowledge the original authors of the
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