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Information card for entry 7227603
Preview
| Coordinates | 7227603.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C22 H15 Cl N4 O3 |
|---|---|
| Calculated formula | C22 H15 Cl N4 O3 |
| SMILES | Clc1cc(ccc1)c1nn(c(n1)N1C(=O)COC21C=CC(=O)C=C2)c1ccccc1 |
| Title of publication | Copper salt-catalyzed formation of a novel series of triazole–spirodienone conjugates with potent anticancer activity |
| Authors of publication | Gu, Linghui; Wang, Peng; Zhong, Qiu; Deng, Yuxing; Xie, Jiangping; Liu, Fei; Xiao, Fan; Zheng, Shilong; Chen, Yue; Wang, Guangdi; He, Ling |
| Journal of publication | RSC Adv. |
| Year of publication | 2017 |
| Journal volume | 7 |
| Journal issue | 16 |
| Pages of publication | 9412 |
| a | 8.7564 ± 0.0018 Å |
| b | 9.2855 ± 0.0018 Å |
| c | 12.643 ± 0.003 Å |
| α | 108.548 ± 0.004° |
| β | 95.167 ± 0.004° |
| γ | 96.016 ± 0.004° |
| Cell volume | 960.9 ± 0.4 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 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 | 0.0707 |
| Residual factor for significantly intense reflections | 0.0533 |
| Weighted residual factors for significantly intense reflections | 0.1492 |
| Weighted residual factors for all reflections included in the refinement | 0.1652 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.025 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301865 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/22/ Each referenced PubChem compound corresponds to the full crystal structure. |
7227603.cif |
| 191165 | 2017-01-31 | cif/ Adding structures of 7227603 via cif-deposit CGI script. |
7227603.cif |
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Users of the data should acknowledge the original authors of the
structural data.