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Information card for entry 1546502
Preview
| Coordinates | 1546502.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C16.5 H13 Cl1.5 D0.5 N O4 S |
|---|---|
| Calculated formula | C16.5 H13 Cl1.5 D0.5 N O4 S |
| Title of publication | Redox-Neutral Access to Sultams from 2-Nitrochalcones and Sulfur with Complete Atom Economy |
| Authors of publication | Nguyen, Thanh Binh; Retailleau, Pascal |
| Journal of publication | Organic Letters |
| Year of publication | 2017 |
| a | 7.5748 ± 0.0003 Å |
| b | 13.3134 ± 0.0005 Å |
| c | 16.6181 ± 0.0009 Å |
| α | 90° |
| β | 93.054 ± 0.005° |
| γ | 90° |
| Cell volume | 1673.49 ± 0.13 Å3 |
| Cell temperature | 173 ± 0.1 K |
| Ambient diffraction temperature | 173 ± 0.1 K |
| Number of distinct elements | 7 |
| 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 | 0.0703 |
| Residual factor for significantly intense reflections | 0.0579 |
| Weighted residual factors for significantly intense reflections | 0.1524 |
| Weighted residual factors for all reflections included in the refinement | 0.1598 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.127 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 198557 (current) | 2017-07-08 | cif/ Adding structures of 1546502 via cif-deposit CGI script. |
1546502.cif |
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Users of the data should acknowledge the original authors of the
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