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Information card for entry 7158812
Preview
| Coordinates | 7158812.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C18 H16 N2 O2 |
|---|---|
| Calculated formula | C18 H16 N2 O2 |
| SMILES | n1n(c(cc1c1ccc(C)cc1)C(=O)OC)c1ccccc1 |
| Title of publication | Synthesis of 1,3,5-trisubstituted pyrazoles via 1,3-dipolar cycloaddition of nitrile imines with ninhydrin-derived Morita−Baylis−Hillman carbonates |
| Authors of publication | Wang, Kai-Kai; Li, Yan-Li; Chen, Rongxiang; Jing, Jun; Zhao, Na-Na; Li, Zhi-Hui; Wang, Ming-Yue; Ji, Shuo-Ke |
| Journal of publication | Organic & Biomolecular Chemistry |
| Year of publication | 2022 |
| a | 5.834 ± 0.001 Å |
| b | 18.34 ± 0.0009 Å |
| c | 14.5 ± 0.0011 Å |
| α | 90° |
| β | 97.21 ± 0.03° |
| γ | 90° |
| Cell volume | 1539.2 ± 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/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.2123 |
| Residual factor for significantly intense reflections | 0.0786 |
| Weighted residual factors for significantly intense reflections | 0.1681 |
| Weighted residual factors for all reflections included in the refinement | 0.2139 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.825 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 277164 (current) | 2022-08-09 | cif/ Adding structures of 7158812, 7158813 via cif-deposit CGI script. |
7158812.cif |
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Users of the data should acknowledge the original authors of the
structural data.