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Information card for entry 1554913
Preview
| Coordinates | 1554913.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C14 H12 N2 O |
|---|---|
| Calculated formula | C14 H12 N2 O |
| SMILES | O=C1Nc2ccccc2[C@@H](N1)c1ccccc1 |
| Title of publication | Iridium-catalyzed asymmetric hydrogenation of quinazolinones |
| Authors of publication | Feng, Guang-Shou; Zhao, Zi-Biao; Shi, Lei; Zhou, Yong-Gui |
| Journal of publication | Organic Chemistry Frontiers |
| Year of publication | 2019 |
| Journal volume | 6 |
| Journal issue | 13 |
| Pages of publication | 2250 |
| a | 6.8959 ± 0.0008 Å |
| b | 7.1261 ± 0.0006 Å |
| c | 24.02 ± 0.003 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1180.4 ± 0.2 Å3 |
| Cell temperature | 296 K |
| Ambient diffraction temperature | 296 K |
| Number of distinct elements | 4 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.1156 |
| Residual factor for significantly intense reflections | 0.0683 |
| Weighted residual factors for significantly intense reflections | 0.1729 |
| Weighted residual factors for all reflections included in the refinement | 0.2048 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.912 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 238203 (current) | 2019-11-24 | cif/ Adding structures of 1554913 via cif-deposit CGI script. |
1554913.cif |
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