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Information card for entry 7125671
Preview
| Coordinates | 7125671.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C28 H23 Br I N O3 S |
|---|---|
| Calculated formula | C28 H23 Br I N O3 S |
| Title of publication | Iodine promoted cascade cycloisomerization of 1-en-6,11-diynes. |
| Authors of publication | Qiu, Yi-Feng; Niu, Yue-Jie; Song, Xian-Rong; Wei, Xi; Chen, Hui; Li, Shun-Xi; Wang, Xi-Cun; Huo, Congde; Quan, Zheng-Jun; Liang, Yong-Min |
| Journal of publication | Chemical communications (Cambridge, England) |
| Year of publication | 2020 |
| Journal volume | 56 |
| Journal issue | 9 |
| Pages of publication | 1421 - 1424 |
| a | 14.8474 ± 0.0005 Å |
| b | 30.043 ± 0.0015 Å |
| c | 26.3798 ± 0.0006 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 11767 ± 0.8 Å3 |
| Cell temperature | 173 ± 0.1 K |
| Ambient diffraction temperature | 173 ± 0.1 K |
| Number of distinct elements | 7 |
| Space group number | 60 |
| Hermann-Mauguin space group symbol | P b c n |
| Hall space group symbol | -P 2n 2ab |
| Residual factor for all reflections | 0.1245 |
| Residual factor for significantly intense reflections | 0.0609 |
| Weighted residual factors for significantly intense reflections | 0.0829 |
| Weighted residual factors for all reflections included in the refinement | 0.1049 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.978 |
| 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. |
7125671.cif |
| 247618 | 2020-02-04 | cif/ Updating files of 7125671, 7125672 Original log message: Adding full bibliography for 7125671--7125672.cif. |
7125671.cif |
| 245417 | 2019-12-20 | cif/ Adding structures of 7125671, 7125672 via cif-deposit CGI script. |
7125671.cif |
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Users of the data should acknowledge the original authors of the
structural data.