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Information card for entry 7121402
Preview
| Coordinates | 7121402.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C27 H28 N2 O4 S |
|---|---|
| Calculated formula | C27 H28 N2 O4 S |
| Title of publication | Brønsted acid-catalyzed formal [5+2+1] cycloaddition of ynamides and isoxazoles with water: access to oxygen-bridged tetrahydro-1,4-oxazepines. |
| Authors of publication | Zhao, Yingying; Wang, Chunxiang; Hu, Yancheng; Wan, Boshun |
| Journal of publication | Chemical communications (Cambridge, England) |
| Year of publication | 2018 |
| Journal volume | 54 |
| Journal issue | 32 |
| Pages of publication | 3963 - 3966 |
| a | 13.6905 ± 0.0007 Å |
| b | 9.2278 ± 0.0003 Å |
| c | 20.5114 ± 0.0011 Å |
| α | 90° |
| β | 106.721 ± 0.005° |
| γ | 90° |
| Cell volume | 2481.7 ± 0.2 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 294 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0901 |
| Residual factor for significantly intense reflections | 0.0678 |
| Weighted residual factors for significantly intense reflections | 0.1981 |
| Weighted residual factors for all reflections included in the refinement | 0.2218 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.037 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301860 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/12/ Each referenced PubChem compound corresponds to the full crystal structure. |
7121402.cif |
| 228082 | 2019-11-17 | cif/ Updating files of 7121401, 7121402 Original log message: Adding full bibliography for 7121401--7121402.cif. |
7121402.cif |
| 206991 | 2018-03-17 | cif/ Adding structures of 7121401, 7121402 via cif-deposit CGI script. |
7121402.cif |
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Users of the data should acknowledge the original authors of the
structural data.