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Information card for entry 1562896
Preview
| Coordinates | 1562896.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C15 H15 N3 O3 |
|---|---|
| Calculated formula | C15 H15 N3 O3 |
| SMILES | O=C(Nc1c(N(=O)=O)cccc1)N[C@H](c1ccccc1)C |
| Title of publication | Rapid Organocatalytic Chirality Analysis of Amines, Amino Acids, Alcohols, Amino Alcohols and Diols with Achiral Iso(thio)cyanate Probes |
| Authors of publication | Nelson, Eryn; Formen, Jeffrey S. S. K.; Wolf, Christian |
| Journal of publication | Chemical Science |
| Year of publication | 2021 |
| a | 4.6413 ± 0.0001 Å |
| b | 11.0456 ± 0.0003 Å |
| c | 13.6158 ± 0.0004 Å |
| α | 90° |
| β | 96.422 ± 0.002° |
| γ | 90° |
| Cell volume | 693.65 ± 0.03 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 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 | 0.0471 |
| Residual factor for significantly intense reflections | 0.0459 |
| Weighted residual factors for significantly intense reflections | 0.1259 |
| Weighted residual factors for all reflections included in the refinement | 0.1272 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.065 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 265514 (current) | 2021-05-27 | cif/ Adding structures of 1562895, 1562896 via cif-deposit CGI script. |
1562896.cif |
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Users of the data should acknowledge the original authors of the
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