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Information card for entry 7122398
Preview
| Coordinates | 7122398.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C24 H17 Br N2 O |
|---|---|
| Calculated formula | C24 H17 Br N2 O |
| Title of publication | Copper-catalyzed propargylic [3+3] cycloaddition with 1H-pyrazol-5(4H)-ones: enantioselective access to optically active dihydropyrano[2,3-c]pyrazoles. |
| Authors of publication | Li, Ling; Liu, Zhen-Ting; Hu, Xiang-Ping |
| Journal of publication | Chemical communications (Cambridge, England) |
| Year of publication | 2018 |
| Journal volume | 54 |
| Journal issue | 85 |
| Pages of publication | 12033 - 12036 |
| a | 13.08 ± 0.008 Å |
| b | 5.727 ± 0.004 Å |
| c | 14.056 ± 0.008 Å |
| α | 90° |
| β | 113.482 ± 0.012° |
| γ | 90° |
| Cell volume | 965.7 ± 1.1 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 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 | 0.0583 |
| Residual factor for significantly intense reflections | 0.0441 |
| Weighted residual factors for significantly intense reflections | 0.1002 |
| Weighted residual factors for all reflections included in the refinement | 0.1083 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.06 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301860 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/12/ Each referenced PubChem compound corresponds to the full crystal structure. |
7122398.cif |
| 228376 | 2019-11-17 | cif/ Updating files of 7122398 Original log message: Adding full bibliography for 7122398.cif. |
7122398.cif |
| 211240 | 2018-09-30 | cif/ Adding structures of 7122398 via cif-deposit CGI script. |
7122398.cif |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.