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Information card for entry 4514201
Preview
| Coordinates | 4514201.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C30 H30 Br N3 O4 |
|---|---|
| Calculated formula | C30 H30 Br N3 O4 |
| SMILES | Brc1cc2[C@@](NC(=O)OC(C)(C)C)([C@@]34[C@H](OCC4)Nc4ccccc34)C(=O)N(c2cc1)Cc1ccccc1 |
| Title of publication | Catalyst-Controlled Chemoselective and Enantioselective Reactions of Tryptophols with Isatin-Derived Imines |
| Authors of publication | Jiang, Fei; Zhao, Dan; Yang, Xue; Yuan, Fu-Ru; Mei, Guang-Jian; Shi, Feng |
| Journal of publication | ACS Catalysis |
| Year of publication | 2017 |
| Journal volume | 7 |
| Journal issue | 10 |
| Pages of publication | 6984 |
| a | 8.2547 ± 0.0002 Å |
| b | 11.7633 ± 0.0002 Å |
| c | 28.9888 ± 0.0007 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2814.89 ± 0.11 Å3 |
| Cell temperature | 296 K |
| Ambient diffraction temperature | 296 K |
| Number of distinct elements | 5 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0529 |
| Residual factor for significantly intense reflections | 0.0404 |
| Weighted residual factors for significantly intense reflections | 0.1009 |
| Weighted residual factors for all reflections included in the refinement | 0.1097 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.025 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301843 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/51/ Each referenced PubChem compound corresponds to the full crystal structure. |
4514201.cif |
| 202643 | 2017-11-07 | cif/ Updating files of 4514201, 4514202 Original log message: Adding full bibliography for 4514201--4514202.cif. |
4514201.cif |
| 201081 | 2017-09-21 | cif/ Adding structures of 4514201 via cif-deposit CGI script. |
4514201.cif |
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Users of the data should acknowledge the original authors of the
structural data.