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Information card for entry 1548127
Preview
| Coordinates | 1548127.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C18 H17 N O4 S |
|---|---|
| Calculated formula | C18 H17 N O4 S |
| SMILES | S1(=O)(=O)Oc2ccc(cc2C2OCC(=CCN12)c1ccccc1)C |
| Title of publication | Palladium-Catalyzed [5 + 2] Cycloaddition of Vinyloxiranes with Sulfamate-Derived Cyclic Imines To Construct 1,3-Oxazepine Heterocycles. |
| Authors of publication | Wu, Yang; Yuan, Chunhao; Wang, Chang; Mao, Biming; Jia, Hao; Gao, Xing; Liao, Jianning; Jiang, Feng; Zhou, Leijie; Wang, Qijun; Guo, Hongchao |
| Journal of publication | Organic letters |
| Year of publication | 2017 |
| Journal volume | 19 |
| Journal issue | 23 |
| Pages of publication | 6268 - 6271 |
| a | 13.726 ± 0.003 Å |
| b | 15.964 ± 0.003 Å |
| c | 7.7194 ± 0.0015 Å |
| α | 90° |
| β | 111.03 ± 0.03° |
| γ | 90° |
| Cell volume | 1578.8 ± 0.6 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 9 |
| Hermann-Mauguin space group symbol | C 1 c 1 |
| Hall space group symbol | C -2yc |
| Residual factor for all reflections | 0.0367 |
| Residual factor for significantly intense reflections | 0.036 |
| Weighted residual factors for significantly intense reflections | 0.0872 |
| Weighted residual factors for all reflections included in the refinement | 0.0878 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.041 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 204896 (current) | 2018-01-06 | cif/ Updating files of 1548127, 1548128, 1548129, 1548130 Original log message: Adding full bibliography for 1548127--1548130.cif. |
1548127.cif |
| 203392 | 2017-11-21 | cif/ Adding structures of 1548127 via cif-deposit CGI script. |
1548127.cif |
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Users of the data should acknowledge the original authors of the
structural data.