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Information card for entry 1555328
Preview
| Coordinates | 1555328.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C35 H30 Br F N4 O4 |
|---|---|
| Calculated formula | C35 H30 Br F N4 O4 |
| SMILES | F[C@@]1(C(=NN(c2ccccc2)C1=O)c1ccc(Br)cc1)[C@@]1(NC(=O)OC(C)(C)C)C(=O)N(Cc2ccccc2)c2ccccc12 |
| Title of publication | An Organocatalytic Asymmetric Friedel-Crafts Addition/Fluorination Sequence: Construction of Oxindole-Pyrazolone Conjugates Bearing Vicinal Tetrasubstituted Stereocenters. |
| Authors of publication | Bao, Xiaoze; Wang, Baomin; Cui, Longchen; Zhu, Guodong; He, Yuli; Qu, Jingping; Song, Yuming |
| Journal of publication | Organic letters |
| Year of publication | 2015 |
| Journal volume | 17 |
| Journal issue | 21 |
| Pages of publication | 5168 - 5171 |
| a | 8.4125 ± 0.0004 Å |
| b | 9.7659 ± 0.0005 Å |
| c | 11.5692 ± 0.0006 Å |
| α | 108.577 ± 0.003° |
| β | 95.876 ± 0.003° |
| γ | 110.228 ± 0.003° |
| Cell volume | 820.9 ± 0.08 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 1 |
| Hermann-Mauguin space group symbol | P 1 |
| Hall space group symbol | P 1 |
| Residual factor for all reflections | 0.043 |
| Residual factor for significantly intense reflections | 0.0366 |
| Weighted residual factors for significantly intense reflections | 0.0948 |
| Weighted residual factors for all reflections included in the refinement | 0.098 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.04 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 238490 (current) | 2019-11-24 | cif/ Adding structures of 1555328 via cif-deposit CGI script. |
1555328.cif |
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Users of the data should acknowledge the original authors of the
structural data.