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Information card for entry 1555357
Preview
| Coordinates | 1555357.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C21 H16 F2 O |
|---|---|
| Calculated formula | C21 H16 F2 O |
| SMILES | Fc1ccc2C(C3=C(c2c1)CCCO3)(c1ccc(F)cc1)CC#C |
| Title of publication | A Tin(IV) Chloride Promoted Tandem C-O Bond Cleavage/Nazarov Cyclization/Nucleophilic Addition Reaction of 1,1-Disubstituted Allylic Ethers toward the Synthesis of Multisubstituted Indenes. |
| Authors of publication | Yang, Chao; Xu, Zheng-Liang; Shao, Hui; Mou, Xue-Qing; Wang, Jie; Wang, Shao-Hua |
| Journal of publication | Organic letters |
| Year of publication | 2015 |
| Journal volume | 17 |
| Journal issue | 21 |
| Pages of publication | 5288 - 5291 |
| a | 8.2834 ± 0.0012 Å |
| b | 10.8217 ± 0.0016 Å |
| c | 18.382 ± 0.003 Å |
| α | 78.708 ± 0.014° |
| β | 82.706 ± 0.014° |
| γ | 89.789 ± 0.012° |
| Cell volume | 1602.4 ± 0.4 Å3 |
| Cell temperature | 293.18 ± 0.1 K |
| Ambient diffraction temperature | 293.18 ± 0.1 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1376 |
| Residual factor for significantly intense reflections | 0.0748 |
| Weighted residual factors for significantly intense reflections | 0.1774 |
| Weighted residual factors for all reflections included in the refinement | 0.2409 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.004 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301780 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure. |
1555357.cif |
| 238545 | 2019-11-24 | cif/ Adding structures of 1555357 via cif-deposit CGI script. |
1555357.cif |
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Users of the data should acknowledge the original authors of the
structural data.