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Information card for entry 7132143
Preview
| Coordinates | 7132143.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C27 H22 O3 |
|---|---|
| Calculated formula | C27 H22 O3 |
| SMILES | C1(=C(C(=O)c2c(C1=O)cccc2)C(=O)c1ccccc1)c1ccc(cc1)C(C)(C)C |
| Title of publication | CuBr-Mediated Synthesis of 1,4-Naphthoquinones via Ring Expansion of 2-Aryl-1,3-indandiones |
| Authors of publication | Zhang, Xu; Wang, Di; Chang, Mengfan; Wang, Yawan; Shen, Zhi; Xu, Xuefeng |
| Journal of publication | Chemical Communications |
| Year of publication | 2023 |
| a | 9.6983 ± 0.0019 Å |
| b | 10.099 ± 0.002 Å |
| c | 12.581 ± 0.003 Å |
| α | 69.766 ± 0.004° |
| β | 70.291 ± 0.003° |
| γ | 65.925 ± 0.003° |
| Cell volume | 1027.6 ± 0.4 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0917 |
| Residual factor for significantly intense reflections | 0.0504 |
| Weighted residual factors for significantly intense reflections | 0.1408 |
| Weighted residual factors for all reflections included in the refinement | 0.1812 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.006 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 286433 (current) | 2023-09-21 | cif/ Adding structures of 7132143 via cif-deposit CGI script. |
7132143.cif |
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Users of the data should acknowledge the original authors of the
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