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Information card for entry 1554910
Preview
| Coordinates | 1554910.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C30 H21 N O2 |
|---|---|
| Calculated formula | C30 H21 N O2 |
| SMILES | c1ccccc1C(=O)O/C(=C\c1ccccc1)c1cc2ccccc2c(c2ccccc2)n1 |
| Title of publication | Tuneable access to isoquinolines via a transition-metal-free C(sp3)–C(sp3) bond cleavage rearrangement reaction |
| Authors of publication | Wang, Jian; Cai, Panyuan; He, Yimiao; Liu, Yuan; Zhong, Ling; Ding, Shumin; Shang, Yongjia |
| Journal of publication | Organic Chemistry Frontiers |
| Year of publication | 2019 |
| Journal volume | 6 |
| Journal issue | 14 |
| Pages of publication | 2430 |
| a | 10.5982 ± 0.0007 Å |
| b | 10.2369 ± 0.0007 Å |
| c | 20.9415 ± 0.0014 Å |
| α | 90° |
| β | 99.629 ± 0.001° |
| γ | 90° |
| Cell volume | 2240 ± 0.3 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 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 | 0.062 |
| Residual factor for significantly intense reflections | 0.0426 |
| Weighted residual factors for significantly intense reflections | 0.0977 |
| Weighted residual factors for all reflections included in the refinement | 0.1085 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.02 |
| 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. |
1554910.cif |
| 238200 | 2019-11-24 | cif/ Adding structures of 1554910 via cif-deposit CGI script. |
1554910.cif |
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Users of the data should acknowledge the original authors of the
structural data.