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Information card for entry 1565044
Preview
| Coordinates | 1565044.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | 2b |
|---|---|
| Chemical name | Benzyl (R)-2-(4-fluorophenyl)morpholine-4-carboxylate |
| Formula | C18 H18 F N O3 |
| Calculated formula | C18 H18 F N O3 |
| SMILES | O1[C@H](c2ccc(F)cc2)CN(CC1)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 | 8.798 ± 0.003 Å |
| b | 8.047 ± 0.002 Å |
| c | 11.933 ± 0.007 Å |
| α | 90° |
| β | 108.18 ± 0.02° |
| γ | 90° |
| Cell volume | 802.7 ± 0.6 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.035 |
| Residual factor for significantly intense reflections | 0.0317 |
| Weighted residual factors for significantly intense reflections | 0.0853 |
| Weighted residual factors for all reflections included in the refinement | 0.0888 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.028 |
| 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. |
1565044.cif |
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Users of the data should acknowledge the original authors of the
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