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Information card for entry 4123941
Preview
| Coordinates | 4123941.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C34 H33 N O5 S |
|---|---|
| Calculated formula | C34 H33 N O5 S |
| SMILES | N1(S(=O)(=O)c2ccccc2)C(=O)C2(C(=C(C3(C(=O)CC(CC3=O)(C)C)C2)c2ccc(cc2)C)c2c1ccc(c2)C)C |
| Title of publication | Catalytic Dual 1,1-H-Abstraction/Insertion for Domino Spirocyclizations. |
| Authors of publication | Qiu, Jiang-Kai; Jiang, Bo; Zhu, Yi-Long; Hao, Wen-Juan; Wang, De-Cai; Sun, Jun; Wei, Ping; Tu, Shu-Jiang; Li, Guigen |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2015 |
| Journal volume | 137 |
| Journal issue | 28 |
| Pages of publication | 8928 - 8931 |
| a | 9.1694 ± 0.0002 Å |
| b | 10.3934 ± 0.0002 Å |
| c | 15.8101 ± 0.0003 Å |
| α | 93.078 ± 0.001° |
| β | 96.205 ± 0.001° |
| γ | 94.987 ± 0.001° |
| Cell volume | 1489.19 ± 0.05 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 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 | 0.0435 |
| Weighted residual factors for significantly intense reflections | 0.1189 |
| Weighted residual factors for all reflections included in the refinement | 0.126 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.032 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301834 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/12/ Each referenced PubChem compound corresponds to the full crystal structure. |
4123941.cif |
| 176428 | 2016-02-13 | Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively. |
4123941.cif |
| 152856 | 2015-08-05 | cif/ Updating files of 4123941, 4123942 Original log message: Adding full bibliography for 4123941--4123942.cif. |
4123941.cif |
| 141433 | 2015-07-09 | cif/ Adding structures of 4123941 via cif-deposit CGI script. |
4123941.cif |
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