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Information card for entry 1534109
Preview
| Coordinates | 1534109.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C14 H11 N O S |
|---|---|
| Calculated formula | C14 H11 N O S |
| SMILES | S1C(=NOC1c1ccccc1)c1ccccc1 |
| Title of publication | Synthesis of 1,4,2-Oxathiazoles via Oxidative Cyclization of Thiohydroximic Acids. |
| Authors of publication | Lemercier, Bérénice C; Pierce, Joshua G. |
| Journal of publication | Organic letters |
| Year of publication | 2015 |
| Journal volume | 17 |
| Journal issue | 18 |
| Pages of publication | 4542 - 4545 |
| a | 5.9946 ± 0.0002 Å |
| b | 7.961 ± 0.0002 Å |
| c | 12.7201 ± 0.0004 Å |
| α | 85.167 ± 0.002° |
| β | 84.614 ± 0.002° |
| γ | 73.532 ± 0.002° |
| Cell volume | 578.51 ± 0.03 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 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 | 0.0564 |
| Residual factor for significantly intense reflections | 0.0433 |
| Weighted residual factors for significantly intense reflections | 0.1057 |
| Weighted residual factors for all reflections included in the refinement | 0.114 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.067 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 160461 (current) | 2015-10-06 | cif/ Adding structures of 1534109 via cif-deposit CGI script. |
1534109.cif |
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Users of the data should acknowledge the original authors of the
structural data.