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Information card for entry 1558509
Preview
| Coordinates | 1558509.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | 3-Butyl-7-fluoro-2-hydroxy-1-naphthaldehyde |
|---|---|
| Formula | C15 H15 F O2 |
| Calculated formula | C15 H15 F O2 |
| SMILES | Fc1ccc2cc(c(O)c(C=O)c2c1)CCCC |
| Title of publication | Benzannulation of Isobenzopyryliums with Electron-Rich Alkynes: A Modular Access to β-Functionalized Naphthalenes |
| Authors of publication | Wu, An; Qian, Hui; Zhao, Wanxiang; Sun, Jianwei |
| Journal of publication | Chemical Science |
| Year of publication | 2020 |
| a | 7.37471 ± 0.00014 Å |
| b | 19.0645 ± 0.0003 Å |
| c | 9.32895 ± 0.00018 Å |
| α | 90° |
| β | 111.872 ± 0.002° |
| γ | 90° |
| Cell volume | 1217.19 ± 0.04 Å3 |
| Cell temperature | 100.01 ± 0.1 K |
| Ambient diffraction temperature | 100.01 ± 0.1 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0325 |
| Residual factor for significantly intense reflections | 0.0307 |
| Weighted residual factors for significantly intense reflections | 0.0798 |
| Weighted residual factors for all reflections included in the refinement | 0.0814 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.001 |
| 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 |
|---|---|---|---|
| 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. |
1558509.cif |
| 254040 | 2020-07-07 | cif/ Adding structures of 1558508, 1558509 via cif-deposit CGI script. |
1558509.cif |
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Users of the data should acknowledge the original authors of the
structural data.