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Information card for entry 1558508
Preview
| Coordinates | 1558508.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | 3-Butyl-2-hydroxy-1-naphthaldehyde |
|---|---|
| Formula | C15 H16 O2 |
| Calculated formula | C15 H16 O2 |
| SMILES | Oc1c(c2ccccc2cc1CCCC)C=O |
| 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 | 12.389 ± 0.0005 Å |
| b | 12.5456 ± 0.0004 Å |
| c | 7.5297 ± 0.0003 Å |
| α | 90° |
| β | 99.928 ± 0.004° |
| γ | 90° |
| Cell volume | 1152.8 ± 0.08 Å3 |
| Cell temperature | 100 ± 0.1 K |
| Ambient diffraction temperature | 100 ± 0.1 K |
| Number of distinct elements | 3 |
| 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 | 0.0634 |
| Residual factor for significantly intense reflections | 0.0434 |
| Weighted residual factors for significantly intense reflections | 0.1029 |
| Weighted residual factors for all reflections included in the refinement | 0.1124 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.003 |
| 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. |
1558508.cif |
| 254040 | 2020-07-07 | cif/ Adding structures of 1558508, 1558509 via cif-deposit CGI script. |
1558508.cif |
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Users of the data should acknowledge the original authors of the
structural data.