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Information card for entry 1563945
Preview
| Coordinates | 1563945.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C22 H24 N2 O6 S |
|---|---|
| Calculated formula | C22 H24 N2 O6 S |
| SMILES | S(=O)(=O)(N1C[C@H]2C([C@H](OC(=O)c3ccc(N(=O)=O)cc3)[C@H]2C1)(C)C)c1ccc(cc1)C |
| Title of publication | Catalytic Enantioselective Synthesis of Benzocyclobutenols and Cyclobutanols via A Sequential Reduction/C-H Functionalization |
| Authors of publication | Chen, Jun; Shi, Zhan; Li, Chunyu; Lu, Ping |
| Journal of publication | Chemical Science |
| Year of publication | 2021 |
| a | 12.5354 ± 0.0001 Å |
| b | 10.511 ± 0.0001 Å |
| c | 18.5559 ± 0.0001 Å |
| α | 90° |
| β | 98.22 ± 0.001° |
| γ | 90° |
| Cell volume | 2419.8 ± 0.03 Å3 |
| Cell temperature | 100 ± 0.1 K |
| Ambient diffraction temperature | 100 ± 0.1 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 | 0.0309 |
| Residual factor for significantly intense reflections | 0.03 |
| Weighted residual factors for significantly intense reflections | 0.0789 |
| Weighted residual factors for all reflections included in the refinement | 0.0795 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.102 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 267260 (current) | 2021-07-06 | cif/ Adding structures of 1563942, 1563943, 1563944, 1563945 via cif-deposit CGI script. |
1563945.cif |
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Users of the data should acknowledge the original authors of the
structural data.