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Information card for entry 1554581
Preview
| Coordinates | 1554581.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C33 H23 Cl N4 O |
|---|---|
| Calculated formula | C33 H23 Cl N4 O |
| SMILES | Clc1c([C@@H]2C(=C(N)[C@]3(C(=O)N(N=C3c3ccccc3)c3ccccc3)C(=C2)c2ccccc2)C#N)cccc1.Clc1c([C@H]2C(=C(N)[C@@]3(C(=O)N(N=C3c3ccccc3)c3ccccc3)C(=C2)c2ccccc2)C#N)cccc1 |
| Title of publication | Stereoselective synthesis of spirocyclohexadiene-pyrazolones via organic base and/or hydrogen bonding assisted [3 + 3] annulation reactions |
| Authors of publication | Sun, Bing-Bing; Zhang, Jun-Qi; Chen, Jun-Bo; Fan, Wei-Tai; Yu, Jie-Qiang; Hu, Jia-Ming; Wang, Xing-Wang |
| Journal of publication | Organic Chemistry Frontiers |
| Year of publication | 2019 |
| Journal volume | 6 |
| Journal issue | 11 |
| Pages of publication | 1842 |
| a | 9.3289 ± 0.0004 Å |
| b | 10.9229 ± 0.0005 Å |
| c | 12.8668 ± 0.0006 Å |
| α | 87.237 ± 0.001° |
| β | 78.614 ± 0.001° |
| γ | 85.681 ± 0.001° |
| Cell volume | 1280.91 ± 0.1 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0479 |
| Residual factor for significantly intense reflections | 0.0369 |
| Weighted residual factors for significantly intense reflections | 0.1022 |
| Weighted residual factors for all reflections included in the refinement | 0.1242 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.148 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301780 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure. |
1554581.cif |
| 237372 | 2019-11-24 | cif/ Adding structures of 1554580, 1554581 via cif-deposit CGI script. |
1554581.cif |
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Users of the data should acknowledge the original authors of the
structural data.