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Information card for entry 4037658
Preview
| Coordinates | 4037658.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C33 H26 Cl N O5 |
|---|---|
| Calculated formula | C33 H26 Cl N O5 |
| SMILES | Clc1cc(c2N[C@H]([C@]3(OC(=O)[C@@H]([C@H]3c2c1)C(=O)OCC)c1ccccc1)c1ccccc1)C(=O)c1ccccc1 |
| Title of publication | Sc(OTf)3-Catalyzed Chemodivergent Annulations of γ-Butyrolactone Fused Cyclopropanes with Anthranils. |
| Authors of publication | Zhang, Xingyu; Feng, Manli; Yang, Gaosheng; Chai, Zhuo |
| Journal of publication | The Journal of organic chemistry |
| Year of publication | 2019 |
| a | 11.3905 ± 0.0002 Å |
| b | 6.8267 ± 0.0002 Å |
| c | 18.0192 ± 0.0004 Å |
| α | 90° |
| β | 102.296 ± 0.001° |
| γ | 90° |
| Cell volume | 1369.02 ± 0.06 Å3 |
| Cell temperature | 273 ± 2 K |
| Ambient diffraction temperature | 273 ± 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 | 0.0496 |
| Residual factor for significantly intense reflections | 0.0371 |
| Weighted residual factors for significantly intense reflections | 0.0708 |
| Weighted residual factors for all reflections included in the refinement | 0.076 |
| 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 |
|---|---|---|---|
| 245168 (current) | 2019-12-14 | cif/ Adding structures of 4037658 via cif-deposit CGI script. |
4037658.cif |
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Users of the data should acknowledge the original authors of the
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