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Information card for entry 7119063
Preview
| Coordinates | 7119063.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | 5-(benzo[d][1,3]dioxol-5-ylmethyl)-4-(tert-butyl)-N-(2-methylquinolin-8-yl)thiazol-2-amine |
|---|---|
| Formula | C25 H25 N3 O2 S |
| Calculated formula | C25 H25 N3 O2 S |
| Title of publication | Synthesis and antitumor evaluation of 5-(benzo[d][1,3]dioxol-5-ylmethyl)-4-(tert-butyl)-N-arylthiazol-2-amines |
| Authors of publication | Wu, Z. L.; Fang, Y. L.; Tang, Y. T.; Xiao, M. W.; Ye, J.; Li, G. X.; Hu, A. X. |
| Journal of publication | Med. Chem. Commun. |
| Year of publication | 2016 |
| Journal volume | 7 |
| Journal issue | 9 |
| Pages of publication | 1768 |
| a | 19.2951 ± 0.0009 Å |
| b | 13.6381 ± 0.0004 Å |
| c | 19.3808 ± 0.0008 Å |
| α | 90° |
| β | 119.209 ± 0.005° |
| γ | 90° |
| Cell volume | 4451.5 ± 0.4 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | I 1 2/a 1 |
| Hall space group symbol | -I 2ya |
| Residual factor for all reflections | 0.0538 |
| Residual factor for significantly intense reflections | 0.043 |
| Weighted residual factors for significantly intense reflections | 0.1074 |
| Weighted residual factors for all reflections included in the refinement | 0.1164 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.046 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301857 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/11/ Each referenced PubChem compound corresponds to the full crystal structure. |
7119063.cif |
| 187154 | 2016-10-08 | cif/ Updating files of 7119063 Original log message: Adding full bibliography for 7119063.cif. |
7119063.cif |
| 184065 | 2016-06-30 | cif/ Adding structures of 7119063 via cif-deposit CGI script. |
7119063.cif |
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Users of the data should acknowledge the original authors of the
structural data.