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Information card for entry 4037659
Preview
| Coordinates | 4037659.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C30 H24 Cl N O2 |
|---|---|
| Calculated formula | C30 H24 Cl N O2 |
| SMILES | Clc1cc(c2N[C@@H](c3ccccc3)[C@]3(OCC[C@H]3c2c1)c1ccccc1)C(=O)c1ccccc1.Clc1cc(c2N[C@H](c3ccccc3)[C@@]3(OCC[C@@H]3c2c1)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 | 10.318 ± 0.003 Å |
| b | 8.418 ± 0.002 Å |
| c | 26.443 ± 0.008 Å |
| α | 90° |
| β | 93.828 ± 0.004° |
| γ | 90° |
| Cell volume | 2291.6 ± 1.1 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293.15 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0966 |
| Residual factor for significantly intense reflections | 0.0711 |
| Weighted residual factors for significantly intense reflections | 0.142 |
| Weighted residual factors for all reflections included in the refinement | 0.1505 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.125 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 245169 (current) | 2019-12-14 | cif/ Adding structures of 4037659 via cif-deposit CGI script. |
4037659.cif |
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Users of the data should acknowledge the original authors of the
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