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Information card for entry 1540624
Preview
| Coordinates | 1540624.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | o-(t-Bu isoxazole) MVK benzene |
|---|---|
| Chemical name | (E)-4-(2-(3-(tert-butyl)isoxazol-5-yl)phenyl)but-3-en-2-one |
| Formula | C17 H19 N O2 |
| Calculated formula | C17 H19 N O2 |
| SMILES | c1(cc(c2ccccc2/C=C/C(=O)C)on1)C(C)(C)C |
| Title of publication | Auto-Tandem Palladium Catalysis: From Isoxazole to 2-Azafluorenone. |
| Authors of publication | Das, Sajal; Hong, Dongsub; Chen, Zhiwei; She, Zhigang; Hersh, William H.; Subramaniam, Gopal; Chen, Yu |
| Journal of publication | Organic letters |
| Year of publication | 2015 |
| Journal volume | 17 |
| Journal issue | 22 |
| Pages of publication | 5578 - 5581 |
| a | 9.5944 ± 0.0018 Å |
| b | 19.75 ± 0.004 Å |
| c | 7.917 ± 0.0015 Å |
| α | 90° |
| β | 90.554 ± 0.002° |
| γ | 90° |
| Cell volume | 1500.1 ± 0.5 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0463 |
| Residual factor for significantly intense reflections | 0.0378 |
| Weighted residual factors for significantly intense reflections | 0.0897 |
| Weighted residual factors for all reflections included in the refinement | 0.0957 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.05 |
| 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. |
1540624.cif |
| 170772 | 2015-12-06 | cif/ Adding structures of 1540624 via cif-deposit CGI script. |
1540624.cif |
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Users of the data should acknowledge the original authors of the
structural data.