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Information card for entry 1565045
Preview
| Coordinates | 1565045.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | 1c |
|---|---|
| Chemical name | 1-(6-(4-chlorophenyl)-2,3-dihydro-4H-1,4-oxazin-4-yl)-2-phenylethan-1-one |
| Formula | C18 H15 Cl N O3 |
| Calculated formula | C18 H15 Cl N O3 |
| SMILES | Clc1ccc(cc1)C1=CN(CCO1)C(=O)OCc1ccccc1 |
| Title of publication | Asymmetric Hydrogenation for the Synthesis of 2-Substituted Chiral Morpholines |
| Authors of publication | Li, Mingxu; Zhang, Jian; Zou, Yashi; Zhou, Fengfan; Zhang, Zhenfeng; Zhang, Wanbin |
| Journal of publication | Chemical Science |
| Year of publication | 2021 |
| a | 5.5094 ± 0.0002 Å |
| b | 14.3271 ± 0.0004 Å |
| c | 19.9017 ± 0.0006 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1570.92 ± 0.09 Å3 |
| Cell temperature | 297 ± 2 K |
| Ambient diffraction temperature | 297 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.0386 |
| Residual factor for significantly intense reflections | 0.0345 |
| Weighted residual factors for significantly intense reflections | 0.0955 |
| Weighted residual factors for all reflections included in the refinement | 0.0996 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.04 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 270104 (current) | 2021-10-29 | cif/ Adding structures of 1565044, 1565045 via cif-deposit CGI script. |
1565045.cif |
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