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Information card for entry 4109785
Preview
| Coordinates | 4109785.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | [5+2+1] cycloadduct |
|---|---|
| Chemical name | cis-N-p-toluenesulfonyl-7-methyl-3-oxo-10-azabicyclo[6.3.0]undec-6-ene |
| Formula | C18 H23 N O3 S |
| Calculated formula | C18 H23 N O3 S |
| SMILES | S(=O)(=O)(N1C[C@H]2CC(=O)CCC=C([C@H]2C1)C)c1ccc(cc1)C.S(=O)(=O)(N1C[C@@H]2CC(=O)CCC=C([C@@H]2C1)C)c1ccc(cc1)C |
| Title of publication | A Computationally Designed Rh(I)-Catalyzed Two-Component [5+2+1] Cycloaddition of Ene-vinylcyclopropanes and CO for the Synthesis of Cyclooctenones |
| Authors of publication | Yuanyuan Wang; Jingxin Wang; Jiachun Su; Feng Huang; Lei Jiao; Yong Liang; Dazhi Yang; Shiwei Zhang; Paul A. Wender; Zhi-Xiang Yu |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2007 |
| Journal volume | 129 |
| Pages of publication | 10060 - 10061 |
| a | 6.0392 ± 0.0012 Å |
| b | 18.492 ± 0.004 Å |
| c | 16.3 ± 0.003 Å |
| α | 90° |
| β | 97.27 ± 0.03° |
| γ | 90° |
| Cell volume | 1805.7 ± 0.6 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0717 |
| Residual factor for significantly intense reflections | 0.0407 |
| Weighted residual factors for significantly intense reflections | 0.0848 |
| Weighted residual factors for all reflections included in the refinement | 0.0899 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.005 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178843 (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 4/10/97. |
4109785.cif |
| 120076 | 2014-07-11 | Adding DOIs to range 4/10 structures. | 4109785.cif |
| 58563 | 2012-05-29 | cif/ Adding structures of 4109785 via cif-deposit CGI script. |
4109785.cif |
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