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Information card for entry 4513454
Preview
| Coordinates | 4513454.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C15 H13 Br N2 |
|---|---|
| Calculated formula | C15 H13 Br N2 |
| SMILES | Brc1ccc(N2N=CC[C@@H]2c2ccccc2)cc1 |
| Title of publication | Copper-Catalyzed Asymmetric Formal [3 + 2] Cycloaddition of Propargylic Acetates with Hydrazines: Enantioselective Synthesis of Optically Active 2-Pyrazolines |
| Authors of publication | Zhang, De-Yang; Shao, Long; Xu, Jie; Hu, Xiang-Ping |
| Journal of publication | ACS Catalysis |
| Year of publication | 2015 |
| Journal volume | 5 |
| Journal issue | 9 |
| Pages of publication | 5026 |
| a | 15.9607 ± 0.0008 Å |
| b | 15.9607 ± 0.0008 Å |
| c | 5.4313 ± 0.0001 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1383.59 ± 0.1 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 76 |
| Hermann-Mauguin space group symbol | P 41 |
| Hall space group symbol | P 4w |
| Residual factor for all reflections | 0.0375 |
| Residual factor for significantly intense reflections | 0.0355 |
| Weighted residual factors for significantly intense reflections | 0.0914 |
| Weighted residual factors for all reflections included in the refinement | 0.0937 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.996 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| 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. |
4513454.cif |
| 176428 | 2016-02-13 | Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively. |
4513454.cif |
| 160480 | 2015-10-06 | cif/ Updating files of 4513454 Original log message: Adding full bibliography for 4513454.cif. |
4513454.cif |
| 152662 | 2015-08-01 | cif/ Adding structures of 4513454 via cif-deposit CGI script. |
4513454.cif |
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Users of the data should acknowledge the original authors of the
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