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Information card for entry 7241234
Preview
| Coordinates | 7241234.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C19 H23 N O4 S |
|---|---|
| Calculated formula | C19 H23 N O4 S |
| SMILES | S1c2c([C@@]3(O)C(=O)N(/C(=C/C(=O)OCC)[C@@H]13)CCCC)cc(cc2)C.S1c2c([C@]3(O)C(=O)N(/C(=C/C(=O)OCC)[C@H]13)CCCC)cc(cc2)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 | 9.0842 ± 0.0012 Å |
| b | 11.168 ± 0.0014 Å |
| c | 11.3556 ± 0.0013 Å |
| α | 108.185 ± 0.011° |
| β | 106.055 ± 0.011° |
| γ | 109.685 ± 0.012° |
| Cell volume | 932 ± 0.3 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 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 | 0.1322 |
| Residual factor for significantly intense reflections | 0.0743 |
| Weighted residual factors for significantly intense reflections | 0.2022 |
| Weighted residual factors for all reflections included in the refinement | 0.2594 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.036 |
| 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 |
|---|---|---|---|
| 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. |
7241234.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. |
7241234.cif |
| 256378 | 2020-09-12 | cif/ Adding structures of 7241227, 7241228, 7241229, 7241230, 7241231, 7241232, 7241233, 7241234, 7241235, 7241236 via cif-deposit CGI script. |
7241234.cif |
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structural data.