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Information card for entry 7224064
Preview
| Coordinates | 7224064.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C15 H19 N3 O S |
|---|---|
| Calculated formula | C15 H19 N3 O S |
| SMILES | C1(S/C(c2c(N=1)cccc2)=N\C(=O)CC)N(CC)CC |
| Title of publication | In situ generation and trapping of thioimidates: an intermolecular tandem reaction to 4-acylimino-4H-3,1-benzothiazines |
| Authors of publication | Steinebach, Christian; Schulz-Fincke, Anna-Christina; Schnakenburg, Gregor; Gütschow, Michael |
| Journal of publication | RSC Adv. |
| Year of publication | 2016 |
| a | 8.5114 ± 0.0005 Å |
| b | 9.3301 ± 0.0006 Å |
| c | 9.619 ± 0.0006 Å |
| α | 68.543 ± 0.002° |
| β | 88.694 ± 0.002° |
| γ | 86.51 ± 0.002° |
| Cell volume | 709.61 ± 0.08 Å3 |
| Cell temperature | 123 ± 2 K |
| Ambient diffraction temperature | 123 ± 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 | 0.0447 |
| Residual factor for significantly intense reflections | 0.0356 |
| Weighted residual factors for significantly intense reflections | 0.078 |
| Weighted residual factors for all reflections included in the refinement | 0.0851 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.096 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 175317 (current) | 2016-01-30 | cif/ Adding structures of 7224064 via cif-deposit CGI script. |
7224064.cif |
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Users of the data should acknowledge the original authors of the
structural data.