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Information card for entry 7123713
Preview
| Coordinates | 7123713.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C19 H22 Br N O4 |
|---|---|
| Calculated formula | C19 H22 Br N O4 |
| Title of publication | Cascade cyclization and acyl migration of propargylic esters with isocyanides: a rapid access to substituted furans |
| Authors of publication | Li, Jian; Hu, Jie; Fei, Youwen; Zhao, Hongbin; Wang, Zhishuang; Li, Chunju |
| Journal of publication | Chemical Communications |
| Year of publication | 2019 |
| a | 7.9851 ± 0.0002 Å |
| b | 9.3241 ± 0.0002 Å |
| c | 13.5175 ± 0.0003 Å |
| α | 96.593 ± 0.001° |
| β | 106.222 ± 0.001° |
| γ | 96.154 ± 0.001° |
| Cell volume | 949.68 ± 0.04 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 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 | 0.0366 |
| Residual factor for significantly intense reflections | 0.0347 |
| Weighted residual factors for significantly intense reflections | 0.0925 |
| Weighted residual factors for all reflections included in the refinement | 0.0942 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.042 |
| Diffraction radiation wavelength | 1.34138 Å |
| Diffraction radiation type | GaKα |
| 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. |
7123713.cif |
| 216483 | 2019-06-22 | cif/ Adding structures of 7123713 via cif-deposit CGI script. |
7123713.cif |
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Users of the data should acknowledge the original authors of the
structural data.