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Information card for entry 1547551
Preview
| Coordinates | 1547551.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C16 H12 O S |
|---|---|
| Calculated formula | C16 H12 O S |
| SMILES | c1(cc2ccccc2s1)C(=O)c1ccc(cc1)C |
| Title of publication | DIPEA-Promoted Reaction of 2-Nitrochalcones with Elemental Sulfur: An Unusual Approach to 2-Benzoylbenzothiophenes. |
| Authors of publication | Nguyen, Thanh Binh; Retailleau, Pascal |
| Journal of publication | Organic letters |
| Year of publication | 2017 |
| Journal volume | 19 |
| Journal issue | 18 |
| Pages of publication | 4858 - 4860 |
| a | 7.5278 ± 0.0006 Å |
| b | 12.6117 ± 0.0008 Å |
| c | 13.7183 ± 0.001 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1302.39 ± 0.16 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0696 |
| Residual factor for significantly intense reflections | 0.0544 |
| Weighted residual factors for significantly intense reflections | 0.1299 |
| Weighted residual factors for all reflections included in the refinement | 0.1469 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.086 |
| Diffraction radiation wavelength | 1.54187 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201702 (current) | 2017-10-05 | cif/ Adding structures of 1547551 via cif-deposit CGI script. |
1547551.cif |
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