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Information card for entry 7112047
Preview
| Coordinates | 7112047.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C30 H22 Cl2 N2 O0 |
|---|---|
| Calculated formula | C30 H22 Cl2 N2 |
| SMILES | Clc1c2C3=C(c4c(CN3C(=N\C)\c3c(Cl)cccc3)cccc4)C(c3ccccc3)c2ccc1 |
| Title of publication | MeOTf-induced carboannulation of arylnitriles and aromatic alkynes: a new metal-free strategy to construct indenones |
| Authors of publication | Xiaoyu Yan; Song Zou; Peng Zhao; Chanjuan Xi |
| Journal of publication | Chem.Commun. |
| Year of publication | 2014 |
| Journal volume | 50 |
| Pages of publication | 2775 |
| a | 16.727 ± 0.003 Å |
| b | 6.873 ± 0.0014 Å |
| c | 21.026 ± 0.004 Å |
| α | 90° |
| β | 101.89 ± 0.03° |
| γ | 90° |
| Cell volume | 2365.4 ± 0.8 Å3 |
| Cell temperature | 100.15 K |
| Ambient diffraction temperature | 100.15 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for significantly intense reflections | 0.0837 |
| Weighted residual factors for significantly intense reflections | 0.239 |
| Weighted residual factors for all reflections included in the refinement | 0.2509 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.967 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
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