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Information card for entry 7129709
Preview
| Coordinates | 7129709.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C12 H12 F2 N2 O3 |
|---|---|
| Calculated formula | C12 H12 F2 N2 O3 |
| SMILES | N(C1OC(=CC1(F)F)c1ccc(N(=O)=O)cc1)(C)C |
| Title of publication | Metal-Free Synthesis of gem-Difluorinated Heterocycles from Enaminones and Difluorocarbene Precursors |
| Authors of publication | Wang, Fei; Fu , Rui; Chen, Jie; Rong, Jiaxin; Wang, Enfu; Zhang, Jian; Zhang, Zhengyu; Jiang, Yaojia |
| Journal of publication | Chemical Communications |
| Year of publication | 2022 |
| a | 7.694 ± 0.0011 Å |
| b | 9.3007 ± 0.0014 Å |
| c | 9.6264 ± 0.0013 Å |
| α | 112.726 ± 0.005° |
| β | 100.067 ± 0.005° |
| γ | 90.297 ± 0.006° |
| Cell volume | 623.59 ± 0.16 Å3 |
| Cell temperature | 304 ± 2 K |
| Ambient diffraction temperature | 304 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1892 |
| Residual factor for significantly intense reflections | 0.166 |
| Weighted residual factors for significantly intense reflections | 0.4397 |
| Weighted residual factors for all reflections included in the refinement | 0.4786 |
| Goodness-of-fit parameter for all reflections included in the refinement | 2.159 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 272949 (current) | 2022-02-15 | cif/ Adding structures of 7129709 via cif-deposit CGI script. |
7129709.cif |
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Users of the data should acknowledge the original authors of the
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