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Information card for entry 4037474
Preview
| Coordinates | 4037474.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C21 H21 N O3 |
|---|---|
| Calculated formula | C21 H21 N O3 |
| SMILES | O[C@@](C(=O)OC(C)C)(c1[nH]ccc1)/C=C/c1cc2c(cc1)cccc2 |
| Title of publication | Copper-Catalyzed Chemoselective and Enantioselective Friedel-Crafts 1,2-Addition of Pyrrole with β,γ-Unsaturated α-Ketoesters. |
| Authors of publication | Sun, Jianan; Hu, Yanbin; Li, Yanan; Zhang, Sheng; Zha, Zhenggen; Wang, Zhiyong |
| Journal of publication | The Journal of organic chemistry |
| Year of publication | 2017 |
| Journal volume | 82 |
| Journal issue | 10 |
| Pages of publication | 5102 - 5110 |
| a | 11.6882 ± 0.0001 Å |
| b | 7.9358 ± 0.0001 Å |
| c | 20.2157 ± 0.0002 Å |
| α | 90° |
| β | 105.231 ± 0.001° |
| γ | 90° |
| Cell volume | 1809.25 ± 0.03 Å3 |
| Cell temperature | 291 ± 2 K |
| Ambient diffraction temperature | 291 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0347 |
| Residual factor for significantly intense reflections | 0.0326 |
| Weighted residual factors for significantly intense reflections | 0.0892 |
| Weighted residual factors for all reflections included in the refinement | 0.0918 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.025 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301828 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/03/ Each referenced PubChem compound corresponds to the full crystal structure. |
4037474.cif |
| 236213 | 2019-11-24 | cif/ Adding structures of 4037474 via cif-deposit CGI script. |
4037474.cif |
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Users of the data should acknowledge the original authors of the
structural data.