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Information card for entry 7119106
Preview
| Coordinates | 7119106.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C21 H16 O S |
|---|---|
| Calculated formula | C21 H16 O S |
| SMILES | s1c(C#Cc2ccccc2)c(c(c1C)C)C(=O)c1ccccc1 |
| Title of publication | Design and microwave assisted synthesis of novel 2-phenyl/2-phenylethynyl-3-aroyl thiophenes as potent antiproliferative agents |
| Authors of publication | Gill, Rupinder Kaur; Kaur, Ramandeep; Kumar, Virender; Gupta, Vivek; Singh, Gagandeep; Bariwal, Jitender |
| Journal of publication | Med. Chem. Commun. |
| Year of publication | 2016 |
| Journal volume | 7 |
| Journal issue | 10 |
| Pages of publication | 1966 |
| a | 13.3396 ± 0.001 Å |
| b | 8.2529 ± 0.0007 Å |
| c | 15.4875 ± 0.0013 Å |
| α | 90° |
| β | 94.937 ± 0.008° |
| γ | 90° |
| Cell volume | 1698.7 ± 0.2 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.0971 |
| Residual factor for significantly intense reflections | 0.0523 |
| Weighted residual factors for significantly intense reflections | 0.1212 |
| Weighted residual factors for all reflections included in the refinement | 0.1509 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.985 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301857 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/11/ Each referenced PubChem compound corresponds to the full crystal structure. |
7119106.cif |
| 188254 | 2016-11-08 | cif/ Updating files of 7119106 Original log message: Adding full bibliography for 7119106.cif. |
7119106.cif |
| 184605 | 2016-07-22 | cif/ Adding structures of 7119106 via cif-deposit CGI script. |
7119106.cif |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.