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Information card for entry 4082230
Preview
| Coordinates | 4082230.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C24 H23 N O5 S |
|---|---|
| Calculated formula | C24 H23 N O5 S |
| SMILES | C1C=C[C@@H]2[C@@](Cc3c(c4c(cccc4)n3C)[C@@H]2O1)(C(=O)OC)S(=O)(=O)c1ccccc1.C1C=C[C@H]2[C@](Cc3c(c4c(cccc4)n3C)[C@H]2O1)(C(=O)OC)S(=O)(=O)c1ccccc1 |
| Title of publication | Regio- and Stereospecific Uncatalyzed Reactions of Electron-Rich Arenes and Olefins at Organomolybdenum Enantiomeric Scaffolds |
| Authors of publication | Chen, Wenyong; Sana, Kasinath; Jiang, Yi; Meyer, Esmerelda V. S.; Lapp, Stacey; Galinski, Mary R.; Liebeskind, Lanny S. |
| Journal of publication | Organometallics |
| Year of publication | 2013 |
| Journal volume | 32 |
| Journal issue | 24 |
| Pages of publication | 7594 |
| a | 8.0781 ± 0.0002 Å |
| b | 9.0667 ± 0.0002 Å |
| c | 14.8527 ± 0.0004 Å |
| α | 72.687 ± 0.001° |
| β | 84.404 ± 0.001° |
| γ | 82.763 ± 0.002° |
| Cell volume | 1028.21 ± 0.04 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 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 | 0.0406 |
| Residual factor for significantly intense reflections | 0.0369 |
| Weighted residual factors for significantly intense reflections | 0.1005 |
| Weighted residual factors for all reflections included in the refinement | 0.1052 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.027 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301831 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/08/ Each referenced PubChem compound corresponds to the full crystal structure. |
4082230.cif |
| 178711 | 2016-03-21 | cif/4/08/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/08/22. |
4082230.cif |
| 92247 | 2014-01-12 | cif/ Adding structures of 4082230, 4082231, 4082232 via cif-deposit CGI script. |
4082230.cif |
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Users of the data should acknowledge the original authors of the
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