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Information card for entry 7129644
Preview
| Coordinates | 7129644.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C22 H25 N O5 |
|---|---|
| Calculated formula | C22 H25 N O5 |
| SMILES | COc1ccc(cc1)COO[C@H](C#Cc1ccccc1)NC(=O)OC(C)(C)C |
| Title of publication | Enantioselective Peroxidation of C-Alkynyl Imines Enabled by Chiral BINOL Calcium Phosphate |
| Authors of publication | Sun, Zhongwen; Chen, Lijun; Qiu, Kai-Xiong; Liu, Bo; Li, Hongtao; Yu, Fang |
| Journal of publication | Chemical Communications |
| Year of publication | 2022 |
| a | 9.7745 ± 0.0014 Å |
| b | 9.5549 ± 0.0014 Å |
| c | 11.5736 ± 0.0017 Å |
| α | 90° |
| β | 91.267 ± 0.009° |
| γ | 90° |
| Cell volume | 1080.6 ± 0.3 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 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 | 0.1146 |
| Residual factor for significantly intense reflections | 0.0811 |
| Weighted residual factors for significantly intense reflections | 0.237 |
| Weighted residual factors for all reflections included in the refinement | 0.2647 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.099 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 272399 (current) | 2022-02-02 | cif/ Adding structures of 7129644 via cif-deposit CGI script. |
7129644.cif |
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Users of the data should acknowledge the original authors of the
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