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Information card for entry 7241233
Preview
| Coordinates | 7241233.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C21 H19 N O4 S |
|---|---|
| Calculated formula | C21 H19 N O4 S |
| SMILES | S1[C@@H]2C(=C\C(=O)OCC)/N(c3ccccc3)C(=O)[C@]2(O)c2cc(ccc12)C.S1[C@H]2C(=C\C(=O)OCC)/N(c3ccccc3)C(=O)[C@@]2(O)c2cc(ccc12)C |
| Title of publication | Construction of benzothiophene fused pyrrolidone in water via a catalyst-free process and a mechanism study |
| Authors of publication | Shen, Jinhui; Yu, Aimin; Zhang, Lei; Meng, Xiangtai |
| Journal of publication | Green Chemistry |
| Year of publication | 2020 |
| Journal volume | 22 |
| Journal issue | 20 |
| Pages of publication | 6798 - 6803 |
| a | 11.9374 ± 0.0002 Å |
| b | 18.7941 ± 0.0002 Å |
| c | 16.6525 ± 0.0002 Å |
| α | 90° |
| β | 95.525 ± 0.001° |
| γ | 90° |
| Cell volume | 3718.68 ± 0.09 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0626 |
| Residual factor for significantly intense reflections | 0.0567 |
| Weighted residual factors for significantly intense reflections | 0.1762 |
| Weighted residual factors for all reflections included in the refinement | 0.1827 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.099 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301870 (current) | 2025-08-23 | Add cross-references to PubChem compounds in COD range 7/24/ Each referenced PubChem compound corresponds to the full crystal structure. |
7241233.cif |
| 258878 | 2020-11-06 | cif/ Updating files of 7241227, 7241228, 7241229, 7241230, 7241231, 7241232, 7241233, 7241234, 7241235, 7241236 Original log message: Adding full bibliography for 7241227--7241236.cif. |
7241233.cif |
| 256378 | 2020-09-12 | cif/ Adding structures of 7241227, 7241228, 7241229, 7241230, 7241231, 7241232, 7241233, 7241234, 7241235, 7241236 via cif-deposit CGI script. |
7241233.cif |
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Users of the data should acknowledge the original authors of the
structural data.