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Information card for entry 7230096
Preview
| Coordinates | 7230096.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | (E)-N-(benzo[d]thiazol-2-yl)-3-(3,4-dimethoxyphenyl)acrylamide |
|---|---|
| Formula | C18 H16 N2 O3 S |
| Calculated formula | C18 H16 N2 O3 S |
| SMILES | s1c2ccccc2nc1NC(=O)/C=C/c1cc(OC)c(OC)cc1 |
| Title of publication | Synthesis of a series of benzothiazole amide derivatives and their biological evaluation as potent hemostatic agents |
| Authors of publication | Nong, Wenqian; Zhao, Anran; Wei, Jinrui; Cheng, Hui; Luo, Xuan; Lin, Cuiwu |
| Journal of publication | RSC Advances |
| Year of publication | 2018 |
| Journal volume | 8 |
| Journal issue | 12 |
| Pages of publication | 6231 |
| a | 8.2809 ± 0.0002 Å |
| b | 8.4804 ± 0.0003 Å |
| c | 12.4655 ± 0.0003 Å |
| α | 74.802 ± 0.002° |
| β | 89.117 ± 0.002° |
| γ | 84.624 ± 0.002° |
| Cell volume | 841.02 ± 0.04 Å3 |
| Cell temperature | 150 ± 0.1 K |
| Ambient diffraction temperature | 150 ± 0.1 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 | 0.046 |
| Residual factor for significantly intense reflections | 0.0449 |
| Weighted residual factors for significantly intense reflections | 0.1203 |
| Weighted residual factors for all reflections included in the refinement | 0.121 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.046 |
| 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 |
|---|---|---|---|
| 301866 (current) | 2025-08-23 | Add cross-references to PubChem compounds in COD range 7/23/ Each referenced PubChem compound corresponds to the full crystal structure. |
7230096.cif |
| 206294 | 2018-02-08 | cif/ Adding structures of 7230096, 7230097 via cif-deposit CGI script. |
7230096.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
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.
Users of the data should acknowledge the original authors of the
structural data.