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Information card for entry 1548130
Preview
| Coordinates | 1548130.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C12 H13 N O4 S |
|---|---|
| Calculated formula | C12 H13 N O4 S |
| SMILES | S1(=O)(=O)Oc2c([C@@H]3OC[C@H](N13)C=C)cc(cc2)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 | 5.7561 ± 0.0012 Å |
| b | 10.135 ± 0.002 Å |
| c | 20.636 ± 0.004 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1203.9 ± 0.4 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.0799 |
| Residual factor for significantly intense reflections | 0.0587 |
| Weighted residual factors for significantly intense reflections | 0.1004 |
| Weighted residual factors for all reflections included in the refinement | 0.1081 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.122 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301779 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure. |
1548130.cif |
| 204896 | 2018-01-06 | cif/ Updating files of 1548127, 1548128, 1548129, 1548130 Original log message: Adding full bibliography for 1548127--1548130.cif. |
1548130.cif |
| 203395 | 2017-11-21 | cif/ Adding structures of 1548130 via cif-deposit CGI script. |
1548130.cif |
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Users of the data should acknowledge the original authors of the
structural data.