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Information card for entry 1553266
Preview
| Coordinates | 1553266.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C26 H24 N2 O2 |
|---|---|
| Calculated formula | C26 H24 N2 O2 |
| SMILES | n1c([nH]c2c3c(C)coc3c3ccc4c(c3c12)CCCC4(C)C)c1ccccc1O |
| 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 | 10.2122 ± 0.0013 Å |
| b | 16.083 ± 0.002 Å |
| c | 12.5447 ± 0.0016 Å |
| α | 90° |
| β | 104.737 ± 0.002° |
| γ | 90° |
| Cell volume | 1992.6 ± 0.4 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0648 |
| Residual factor for significantly intense reflections | 0.0522 |
| Weighted residual factors for significantly intense reflections | 0.138 |
| Weighted residual factors for all reflections included in the refinement | 0.1498 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.011 |
| 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. |
1553266.cif |
| 234026 | 2019-11-23 | cif/ Adding structures of 1553266 via cif-deposit CGI script. |
1553266.cif |
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Users of the data should acknowledge the original authors of the
structural data.