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Information card for entry 4105006
Preview
| Coordinates | 4105006.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C21 H27 N O2 S |
|---|---|
| Calculated formula | C21 H27 N O2 S |
| Title of publication | Gold-Catalyzed [4C+2C] Cycloadditions of Allenedienes, including an Enantioselective Version with New Phosphoramidite-Based Catalysts: Mechanistic Aspects of the Divergence between [4C+3C] and [4C+2C] Pathways |
| Authors of publication | Isaac Alonso; Beatriz Trillo; Fernando López; Sergi Montserrat; Gregori Ujaque; Luis Castedo; Agustí Lledós; Jose L. Mascareñas |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2009 |
| Journal volume | 131 |
| Pages of publication | 13020 - 13030 |
| a | 10.1791 ± 0.0002 Å |
| b | 21.9773 ± 0.0005 Å |
| c | 8.8795 ± 0.0002 Å |
| α | 90° |
| β | 112.76 ± 0.001° |
| γ | 90° |
| Cell volume | 1831.75 ± 0.07 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.0489 |
| Residual factor for significantly intense reflections | 0.0386 |
| Weighted residual factors for significantly intense reflections | 0.0937 |
| Weighted residual factors for all reflections included in the refinement | 0.0992 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.031 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.7107 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301832 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/10/ Each referenced PubChem compound corresponds to the full crystal structure. |
4105006.cif |
| 178796 | 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 4/10/50. |
4105006.cif |
| 120076 | 2014-07-11 | Adding DOIs to range 4/10 structures. | 4105006.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4105006.cif |
| 30185 | 2011-11-10 | ../uploads/cif-deposit/cod/cif Adding structures of 4105006 via cif-deposit CGI script. |
4105006.cif |
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Users of the data should acknowledge the original authors of the
structural data.