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Information card for entry 7129526
Preview
| Coordinates | 7129526.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C9 H13 N O3 |
|---|---|
| Calculated formula | C9 H13 N O3 |
| SMILES | O=C1C(C(N(=O)=O)(C)C)CCC=C1 |
| Title of publication | Synthesis of β-Nitro Ketone from Geminal Bromonitroalkane and Silyl Enol Ether by Visible Light Photoredox Catalysis |
| Authors of publication | Cao, Haoying; Ma, Shanshan; Feng, Yanhong; Guo, Yawen; Jiao, Peng |
| Journal of publication | Chemical Communications |
| Year of publication | 2022 |
| a | 5.94438 ± 0.00017 Å |
| b | 15.3656 ± 0.0005 Å |
| c | 9.9491 ± 0.0004 Å |
| α | 90° |
| β | 96.274 ± 0.003° |
| γ | 90° |
| Cell volume | 903.3 ± 0.05 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 100 ± 0.1 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 | 0.0459 |
| Residual factor for significantly intense reflections | 0.0428 |
| Weighted residual factors for significantly intense reflections | 0.12 |
| Weighted residual factors for all reflections included in the refinement | 0.1233 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.083 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 271974 (current) | 2022-01-11 | cif/ Adding structures of 7129526, 7129527, 7129528, 7129529, 7129530, 7129531, 7129532 via cif-deposit CGI script. |
7129526.cif |
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Users of the data should acknowledge the original authors of the
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