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Information card for entry 1514628
Preview
| Coordinates | 1514628.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C26 H23 N O3 S |
|---|---|
| Calculated formula | C26 H23 N O3 S |
| SMILES | S(=O)(=O)(N1[C@]2(c3c([C@@](C=C)(C2)C)cccc3)c2ccccc2C1=O)c1ccc(cc1)C |
| Title of publication | Enantioselective [3 + 2] annulation via C–H activation between cyclic N-acyl ketimines and 1,3-dienes catalyzed by iridium/chiral diene complexes |
| Authors of publication | Nishimura, Takahiro; Nagamoto, Midori; Ebe, Yusuke; Hayashi, Tamio |
| Journal of publication | Chemical Science |
| Year of publication | 2013 |
| Journal volume | 4 |
| Journal issue | 12 |
| Pages of publication | 4499 |
| a | 8.6436 ± 0.0003 Å |
| b | 12.2137 ± 0.0004 Å |
| c | 10.588 ± 0.0003 Å |
| α | 90° |
| β | 100.721 ± 0.002° |
| γ | 90° |
| Cell volume | 1098.27 ± 0.06 Å3 |
| Cell temperature | 93 ± 2 K |
| Ambient diffraction temperature | 93 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0844 |
| Residual factor for significantly intense reflections | 0.0592 |
| Weighted residual factors for significantly intense reflections | 0.1455 |
| Weighted residual factors for all reflections included in the refinement | 0.1877 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.004 |
| Diffraction radiation wavelength | 1.54187 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301776 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/51 Each referenced PubChem compound corresponds to the full crystal structure. |
1514628.cif |
| 176729 | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1514628.cif |
| 110203 | 2014-04-18 | cif/ Adding structures of 1514628 via cif-deposit CGI script. |
1514628.cif |
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Users of the data should acknowledge the original authors of the
structural data.