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Information card for entry 1561046
Preview
| Coordinates | 1561046.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C25 H22 N2 O2 |
|---|---|
| Calculated formula | C25 H22 N2 O2 |
| SMILES | O=C(ON1CCc2c3ccccc3[nH]c2C1(C)c1ccccc1)c1ccccc1 |
| Title of publication | Synthesis of Aza-Quaternary Centers via Pictet‒Spengler Reactions of Ketonitrones |
| Authors of publication | Lynch-Colameta, Tessa; Greta, Sarah; Snyder, Scott A. |
| Journal of publication | Chemical Science |
| Year of publication | 2021 |
| a | 9.5752 ± 0.0005 Å |
| b | 12.0481 ± 0.0007 Å |
| c | 17.8268 ± 0.001 Å |
| α | 90° |
| β | 101.373 ± 0.002° |
| γ | 90° |
| Cell volume | 2016.17 ± 0.19 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 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 | 0.0481 |
| Residual factor for significantly intense reflections | 0.0357 |
| Weighted residual factors for significantly intense reflections | 0.0812 |
| Weighted residual factors for all reflections included in the refinement | 0.0879 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.023 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 263070 (current) | 2021-03-17 | cif/ Adding structures of 1561045, 1561046, 1561047, 1561048, 1561049, 1561050, 1561051 via cif-deposit CGI script. |
1561046.cif |
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Users of the data should acknowledge the original authors of the
structural data.