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Information card for entry 7122075
Preview
| Coordinates | 7122075.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C17 H12 Cl N O3 |
|---|---|
| Calculated formula | C17 H12 Cl N O3 |
| Title of publication | A domino reaction of 2-isocyanophenyloxyacrylate and aryne to synthesize arenes with vicinal olefin and benzoxazole. |
| Authors of publication | Su, Shikuan; Li, Jianxiong; Sun, Mingming; Zhao, Hongbin; Chen, Yali; Li, Jian |
| Journal of publication | Chemical communications (Cambridge, England) |
| Year of publication | 2018 |
| Journal volume | 54 |
| Journal issue | 69 |
| Pages of publication | 9611 - 9614 |
| a | 10.986 ± 0.007 Å |
| b | 11.502 ± 0.008 Å |
| c | 13.713 ± 0.009 Å |
| α | 111.941 ± 0.008° |
| β | 101.876 ± 0.007° |
| γ | 104.589 ± 0.008° |
| Cell volume | 1466.1 ± 1.7 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1255 |
| Residual factor for significantly intense reflections | 0.0861 |
| Weighted residual factors for significantly intense reflections | 0.2322 |
| Weighted residual factors for all reflections included in the refinement | 0.2791 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.008 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| 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. |
7122075.cif |
| 228213 | 2019-11-17 | cif/ Updating files of 7122074, 7122075 Original log message: Adding full bibliography for 7122074--7122075.cif. |
7122075.cif |
| 209366 | 2018-08-03 | cif/ Adding structures of 7122074, 7122075 via cif-deposit CGI script. |
7122075.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.