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Information card for entry 7154701
Preview
| Coordinates | 7154701.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C22 H18 O4 S |
|---|---|
| Calculated formula | C22 H18 O4 S |
| SMILES | s1c2c3c(cccc3CCc2cc1C(=O)OC)c1ccccc1C(=O)OC |
| Title of publication | 3D shapes of aryl(dihydro)naphthothiophenes: a comprehensive and structural study. |
| Authors of publication | Boufroura, H.; Souibgui, A.; Gaucher, A.; Marrot, J.; Pieters, G.; Aloui, F.; Ben Hassine, B.; Clavier, G.; Prim, D. |
| Journal of publication | Organic & biomolecular chemistry |
| Year of publication | 2015 |
| Journal volume | 13 |
| Journal issue | 44 |
| Pages of publication | 10844 - 10851 |
| a | 9.8536 ± 0.0002 Å |
| b | 23.1341 ± 0.0005 Å |
| c | 8.1728 ± 0.0002 Å |
| α | 90° |
| β | 91.599 ± 0.0011° |
| γ | 90° |
| Cell volume | 1862.3 ± 0.07 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0694 |
| Residual factor for significantly intense reflections | 0.0438 |
| Weighted residual factors for significantly intense reflections | 0.1087 |
| Weighted residual factors for all reflections included in the refinement | 0.1216 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.044 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301861 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/15/ Each referenced PubChem compound corresponds to the full crystal structure. |
7154701.cif |
| 171338 | 2015-12-09 | cif/ Updating files of 7154700, 7154701, 7154702, 7154703, 7154704 Original log message: Adding full bibliography for 7154700--7154704.cif. |
7154701.cif |
| 155195 | 2015-09-08 | cif/ Adding structures of 7154700, 7154701, 7154702, 7154703, 7154704 via cif-deposit CGI script. |
7154701.cif |
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Users of the data should acknowledge the original authors of the
structural data.