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Information card for entry 7131566
Preview
| Coordinates | 7131566.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C17 H22 N2 O3 |
|---|---|
| Calculated formula | C17 H22 N2 O3 |
| SMILES | O=C1N2CCCCC(N(CC1)C(=O)OCc1ccccc1)C2 |
| Title of publication | Modular synthesis of bicyclic twisted amides and anilines. |
| Authors of publication | Hindle, Alexandra; Baj, Krzysztof; Iggo, Jonathan A.; Cox, Daniel J.; Pask, Christopher M.; Nelson, Adam; Marsden, Stephen P. |
| Journal of publication | Chemical communications (Cambridge, England) |
| Year of publication | 2023 |
| Journal volume | 59 |
| Journal issue | 41 |
| Pages of publication | 6239 - 6242 |
| a | 12.1041 ± 0.001 Å |
| b | 11.5162 ± 0.0009 Å |
| c | 10.8177 ± 0.0008 Å |
| α | 90° |
| β | 95.407 ± 0.007° |
| γ | 90° |
| Cell volume | 1501.2 ± 0.2 Å3 |
| Cell temperature | 100.01 ± 0.1 K |
| Ambient diffraction temperature | 100.01 ± 0.1 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 | 0.0913 |
| Residual factor for significantly intense reflections | 0.0628 |
| Weighted residual factors for significantly intense reflections | 0.1184 |
| Weighted residual factors for all reflections included in the refinement | 0.1305 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.087 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 284181 (current) | 2023-06-05 | cif/ Updating files of 7131566 Original log message: Adding full bibliography for 7131566.cif. |
7131566.cif |
| 282669 | 2023-04-18 | cif/ Adding structures of 7131566 via cif-deposit CGI script. |
7131566.cif |
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Users of the data should acknowledge the original authors of the
structural data.