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Information card for entry 7224704
Preview
| Coordinates | 7224704.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | 6o |
|---|---|
| Formula | C21 H20 Br N3 O2 |
| Calculated formula | C21 H20 Br N3 O2 |
| SMILES | Brc1ccc2n(cc(c2c1)C1N(N=C(c2c(OC)cccc2)C1)C(=O)C)C |
| Title of publication | Synthesis, biological evaluation and molecular docking studies of novel 1-(4,5-dihydro-1H-pyrazol-1-yl)ethanone-containing 1-methylindol derivatives as potential tubulin assembling inhibitors |
| Authors of publication | Yang, Meng-Ru; Qin, Ya-Juan; Chen, Chen; Zhang, Ya-Liang; Li, Bo-Yan; Liu, Tian-Bao; Gong, Hai-Bin; Wang, Bao-Zhong; Zhu, Hai-Liang |
| Journal of publication | RSC Adv. |
| Year of publication | 2016 |
| Journal volume | 6 |
| Journal issue | 36 |
| Pages of publication | 30412 |
| a | 16.5763 ± 0.0014 Å |
| b | 8.0259 ± 0.0007 Å |
| c | 15.6946 ± 0.0013 Å |
| α | 90° |
| β | 109.896 ± 0.002° |
| γ | 90° |
| Cell volume | 1963.4 ± 0.3 Å3 |
| Cell temperature | 273 ± 2 K |
| Ambient diffraction temperature | 273 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.0821 |
| Residual factor for significantly intense reflections | 0.0494 |
| Weighted residual factors for significantly intense reflections | 0.11 |
| Weighted residual factors for all reflections included in the refinement | 0.1265 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.05 |
| 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. |
7224704.cif |
| 179645 | 2016-03-24 | cif/ Adding structures of 7224704 via cif-deposit CGI script. |
7224704.cif |
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Users of the data should acknowledge the original authors of the
structural data.