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Information card for entry 1555296
Preview
| Coordinates | 1555296.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C21 H22 N2 O6 S |
|---|---|
| Calculated formula | C21 H22 N2 O6 S |
| SMILES | S1CCC(=O)C(ONC(=O)OCc2ccccc2)(NC(=O)OCc2ccccc2)C1 |
| Title of publication | Catalytic Asymmetric Oxidative α-C-H N,O-Ketalization of Ketones by Chiral Primary Amine. |
| Authors of publication | Xu, Changming; Zhang, Long; Luo, Sanzhong |
| Journal of publication | Organic letters |
| Year of publication | 2015 |
| Journal volume | 17 |
| Journal issue | 17 |
| Pages of publication | 4392 - 4395 |
| a | 10.449 ± 0.002 Å |
| b | 10.564 ± 0.002 Å |
| c | 10.913 ± 0.002 Å |
| α | 65.028 ± 0.008° |
| β | 72.368 ± 0.011° |
| γ | 76.052 ± 0.011° |
| Cell volume | 1031.7 ± 0.3 Å3 |
| Cell temperature | 173.15 K |
| Ambient diffraction temperature | 173.15 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.047 |
| Residual factor for significantly intense reflections | 0.0428 |
| Weighted residual factors for significantly intense reflections | 0.0939 |
| Weighted residual factors for all reflections included in the refinement | 0.0959 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.109 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 238443 (current) | 2019-11-24 | cif/ Adding structures of 1555296 via cif-deposit CGI script. |
1555296.cif |
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Users of the data should acknowledge the original authors of the
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