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Information card for entry 4111442
Preview
| Coordinates | 4111442.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C32 H31 N3 O8 S |
|---|---|
| Calculated formula | C32 H31 N3 O8 S |
| SMILES | N1(CC2=C(CC=CC[C@@H]([C@H]2[C@@H]1C)COC(=O)c1cc(cc(c1)N(=O)=O)N(=O)=O)c1ccccc1)S(=O)(=O)c1ccc(cc1)C.N1(CC2=C(CC=CC[C@H]([C@@H]2[C@H]1C)COC(=O)c1cc(cc(c1)N(=O)=O)N(=O)=O)c1ccccc1)S(=O)(=O)c1ccc(cc1)C |
| Title of publication | Diastereoselective Intermolecular Rhodium-Catalyzed [4 + 2 + 2] Carbocyclization Reactions: Computational and Experimental Evidence for the Intermediacy of an Alternative Metallacycle Intermediate |
| Authors of publication | Mu-Hyun Baik; Erich W. Baum; Matthew C. Burland; P. Andrew Evans |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2005 |
| Journal volume | 127 |
| Pages of publication | 1602 - 1603 |
| a | 9.3478 ± 0.0009 Å |
| b | 12.7131 ± 0.0012 Å |
| c | 13.9069 ± 0.0013 Å |
| α | 97.349 ± 0.003° |
| β | 109.127 ± 0.002° |
| γ | 97.243 ± 0.002° |
| Cell volume | 1523.5 ± 0.3 Å3 |
| Cell temperature | 128 ± 2 K |
| Ambient diffraction temperature | 128 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0509 |
| Residual factor for significantly intense reflections | 0.0441 |
| Weighted residual factors for significantly intense reflections | 0.121 |
| Weighted residual factors for all reflections included in the refinement | 0.1263 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.059 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301833 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/11/ Each referenced PubChem compound corresponds to the full crystal structure. |
4111442.cif |
| 178885 | 2016-03-22 | cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/14. |
4111442.cif |
| 120077 | 2014-07-12 | Adding DOIs to range 4/11 structures. | 4111442.cif |
| 63041 | 2012-07-13 | cif/ Adding structures of 4111442 via cif-deposit CGI script. |
4111442.cif |
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Users of the data should acknowledge the original authors of the
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