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Information card for entry 7157750
Preview
| Coordinates | 7157750.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C11 H13 Cl N4 O |
|---|---|
| Calculated formula | C11 H13 Cl N4 O |
| SMILES | Clc1ccc(n2nnc(c2)CNCCO)cc1 |
| Title of publication | Novel aryltriazole acyclic C-azanucleosides as anticancer candidates. |
| Authors of publication | Zhang, Yanhua; Lin, Yun; Hou, Qianqian; Liu, Xi; Pricl, Sabrina; Peng, Ling; Xia, Yi |
| Journal of publication | Organic & biomolecular chemistry |
| Year of publication | 2020 |
| Journal volume | 18 |
| Journal issue | 47 |
| Pages of publication | 9689 - 9699 |
| a | 4.4944 ± 0.0006 Å |
| b | 5.4263 ± 0.0007 Å |
| c | 12.2978 ± 0.0016 Å |
| α | 97.735 ± 0.011° |
| β | 94.192 ± 0.011° |
| γ | 92.2 ± 0.011° |
| Cell volume | 296.04 ± 0.07 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 1 |
| Hermann-Mauguin space group symbol | P 1 |
| Hall space group symbol | P 1 |
| Residual factor for all reflections | 0.0636 |
| Residual factor for significantly intense reflections | 0.0426 |
| Weighted residual factors for significantly intense reflections | 0.0975 |
| Weighted residual factors for all reflections included in the refinement | 0.1135 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.045 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301861 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/15/ Each referenced PubChem compound corresponds to the full crystal structure. |
7157750.cif |
| 260815 | 2021-01-07 | cif/ Updating files of 7157750 Original log message: Adding full bibliography for 7157750.cif. |
7157750.cif |
| 259441 | 2020-12-02 | cif/ Adding structures of 7157750 via cif-deposit CGI script. |
7157750.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.