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Information card for entry 1553264
Preview
| Coordinates | 1553264.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C26 H23 N3 O3 |
|---|---|
| Calculated formula | C26 H23 N3 O3 |
| SMILES | c1cc(ccc1c1[nH]c2c(c3c(coc3c3ccc4c(c23)CCCC4(C)C)C)n1)N(=O)=O |
| Title of publication | Tanshinone-IIA-Based Analogues of Imidazole Alkaloid Act as Potent Inhibitors To Block Breast Cancer Invasion and Metastasis in Vivo. |
| Authors of publication | Wu, Qiong; Zheng, Kangdi; Huang, Xiaoting; Li, Li; Mei, Wenjie |
| Journal of publication | Journal of medicinal chemistry |
| Year of publication | 2018 |
| Journal volume | 61 |
| Journal issue | 23 |
| Pages of publication | 10488 - 10501 |
| a | 7.738 ± 0.006 Å |
| b | 10.534 ± 0.008 Å |
| c | 14.044 ± 0.01 Å |
| α | 70.163 ± 0.008° |
| β | 86.367 ± 0.009° |
| γ | 81.901 ± 0.008° |
| Cell volume | 1065.9 ± 1.4 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0657 |
| Residual factor for significantly intense reflections | 0.0452 |
| Weighted residual factors for significantly intense reflections | 0.1241 |
| Weighted residual factors for all reflections included in the refinement | 0.1424 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.049 |
| 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. |
1553264.cif |
| 234024 | 2019-11-23 | cif/ Adding structures of 1553264 via cif-deposit CGI script. |
1553264.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.