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Information card for entry 1560604
Preview
| Coordinates | 1560604.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C28 H20 F N O4 |
|---|---|
| Calculated formula | C28 H20 F N O4 |
| SMILES | O(C(=O)C1=Cc2ccc(F)cc2c2c(noc2c2ccccc2)CC1C(=O)c1ccccc1)C |
| Title of publication | Formal [4 + 4]-, [4 + 3]-, and [4 + 2]-cycloaddition reactions of donor–acceptor cyclobutenes, cyclopropenes and siloxyalkynes induced by Brønsted acid catalysis |
| Authors of publication | Zheng, Haifeng; Wang, Rui; Wang, Kan; Wherritt, Daniel; Arman, Hadi; Doyle, Michael P. |
| Journal of publication | Chemical Science |
| Year of publication | 2021 |
| Journal volume | 12 |
| Journal issue | 13 |
| Pages of publication | 4819 - 4824 |
| a | 12.28538 ± 0.00014 Å |
| b | 20.3181 ± 0.0002 Å |
| c | 8.91344 ± 0.0001 Å |
| α | 90° |
| β | 99.0372 ± 0.0011° |
| γ | 90° |
| Cell volume | 2197.31 ± 0.04 Å3 |
| Cell temperature | 99.99 ± 0.1 K |
| Ambient diffraction temperature | 99.99 ± 0.1 K |
| Number of distinct elements | 5 |
| 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 | 0.0394 |
| Residual factor for significantly intense reflections | 0.0356 |
| Weighted residual factors for significantly intense reflections | 0.0915 |
| Weighted residual factors for all reflections included in the refinement | 0.0947 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.057 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301787 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 1/56 Each referenced PubChem compound corresponds to the full crystal structure. |
1560604.cif |
| 265916 | 2021-06-05 | cif/ Updating files of 1560602, 1560603, 1560604 Original log message: Adding full bibliography for 1560602--1560604.cif. |
1560604.cif |
| 262174 | 2021-02-24 | cif/ Adding structures of 1560602, 1560603, 1560604 via cif-deposit CGI script. |
1560604.cif |
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Users of the data should acknowledge the original authors of the
structural data.