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Information card for entry 7241227
Preview
Coordinates | 7241227.cif |
---|---|
Original paper (by DOI) | HTML |
Chemical name | 111 |
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Formula | C22 H21 N O4 S |
Calculated formula | C22 H21 N O4 S |
SMILES | S1[C@@H]2[C@@](O)(C(=O)N(/C2=C/C(=O)OCC)Cc2ccccc2)c2c1ccc(c2)C.S1[C@H]2[C@](O)(C(=O)N(/C2=C/C(=O)OCC)Cc2ccccc2)c2c1ccc(c2)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 | 8.7517 ± 0.0001 Å |
b | 11.7055 ± 0.0001 Å |
c | 19.7505 ± 0.0002 Å |
α | 90° |
β | 101.925 ± 0.001° |
γ | 90° |
Cell volume | 1979.64 ± 0.04 Å3 |
Cell temperature | 293 ± 2 K |
Ambient diffraction temperature | 293 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 | 0.0399 |
Residual factor for significantly intense reflections | 0.0355 |
Weighted residual factors for significantly intense reflections | 0.0997 |
Weighted residual factors for all reflections included in the refinement | 0.1028 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.067 |
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 |
---|---|---|---|
258878 (current) | 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. |
7241227.cif |
256378 | 2020-09-12 | cif/ Adding structures of 7241227, 7241228, 7241229, 7241230, 7241231, 7241232, 7241233, 7241234, 7241235, 7241236 via cif-deposit CGI script. |
7241227.cif |
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Users of the data should acknowledge the original authors of the
structural data.