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Information card for entry 4038705
Preview
| Coordinates | 4038705.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C12 H10 O3 |
|---|---|
| Calculated formula | C12 H10 O3 |
| Title of publication | Carboxylative Cyclization of 2-Butenoates with Carbon Dioxide: Access to Glutaconic Anhydrides. |
| Authors of publication | Zhang, Ke; Zhang, Wen-Zhen; Tao, Xue-Yan; Zhang, Min; Ren, Wei-Min; Lu, Xiao-Bing |
| Journal of publication | The Journal of organic chemistry |
| Year of publication | 2020 |
| a | 10.1493 ± 0.0006 Å |
| b | 6.7882 ± 0.0004 Å |
| c | 14.1297 ± 0.0008 Å |
| α | 90° |
| β | 95.25 ± 0.002° |
| γ | 90° |
| Cell volume | 969.39 ± 0.1 Å3 |
| Cell temperature | 200 ± 2 K |
| Ambient diffraction temperature | 200 ± 2 K |
| Number of distinct elements | 3 |
| 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 | 0.076 |
| Residual factor for significantly intense reflections | 0.0556 |
| Weighted residual factors for significantly intense reflections | 0.1538 |
| Weighted residual factors for all reflections included in the refinement | 0.168 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.021 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 255499 (current) | 2020-08-21 | cif/ Adding structures of 4038705 via cif-deposit CGI script. |
4038705.cif |
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Users of the data should acknowledge the original authors of the
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