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Information card for entry 7157749
Preview
| Coordinates | 7157749.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| 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 | Pd-Catalyzed asymmetric [5 + 2] cycloaddition of vinylethylene carbonates and cyclic imines: access to N-fused 1,3-oxazepines. |
| Authors of publication | Ahn, Hye-In; Park, Jong-Un; Xuan, Zi; Kim, Ju Hyun |
| Journal of publication | Organic & biomolecular chemistry |
| Year of publication | 2020 |
| Journal volume | 18 |
| Journal issue | 48 |
| Pages of publication | 9826 - 9830 |
| a | 13.738 ± 0.013 Å |
| b | 15.885 ± 0.013 Å |
| c | 7.706 ± 0.006 Å |
| α | 90° |
| β | 111.13 ± 0.04° |
| γ | 90° |
| Cell volume | 1569 ± 2 Å3 |
| Cell temperature | 223 ± 2 K |
| Ambient diffraction temperature | 223 ± 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 | 0.0361 |
| Residual factor for significantly intense reflections | 0.0317 |
| Weighted residual factors for significantly intense reflections | 0.0732 |
| Weighted residual factors for all reflections included in the refinement | 0.0761 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.044 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301861 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/15/ Each referenced PubChem compound corresponds to the full crystal structure. |
7157749.cif |
| 260821 | 2021-01-07 | cif/ Updating files of 7157749 Original log message: Adding full bibliography for 7157749.cif. |
7157749.cif |
| 259440 | 2020-12-02 | cif/ Adding structures of 7157749 via cif-deposit CGI script. |
7157749.cif |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.