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Information card for entry 4125751
Preview
| Coordinates | 4125751.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C18 H19 N3 O4 |
|---|---|
| Calculated formula | C17.992 H19 N3 O4 |
| Title of publication | Selective Aryne Formation via Grob Fragmentation from the [2+2] Cycloadducts of 3-Triflyloxyarynes. |
| Authors of publication | Shi, Jiarong; Xu, Hai; Qiu, Dachuan; He, Jia; Li, Yang |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2017 |
| Journal volume | 139 |
| Journal issue | 2 |
| Pages of publication | 623 - 626 |
| a | 10.736 ± 0.0003 Å |
| b | 7.55 ± 0.0003 Å |
| c | 20.7875 ± 0.0007 Å |
| α | 90° |
| β | 93.636 ± 0.003° |
| γ | 90° |
| Cell volume | 1681.58 ± 0.1 Å3 |
| Cell temperature | 153 ± 2 K |
| Ambient diffraction temperature | 153 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0548 |
| Residual factor for significantly intense reflections | 0.0448 |
| Weighted residual factors for significantly intense reflections | 0.0962 |
| Weighted residual factors for all reflections included in the refinement | 0.1045 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.066 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 193127 (current) | 2017-03-04 | cif/ Adding structures of 4125751 via cif-deposit CGI script. |
4125751.cif |
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Users of the data should acknowledge the original authors of the
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