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Information card for entry 1558132
Preview
Coordinates | 1558132.cif |
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Original paper (by DOI) | HTML |
Formula | C20 H24 Cl N O4 |
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Calculated formula | C20 H24 Cl N O4 |
SMILES | [Cl-].O(c1ccc2c3[n+](cc4c(c3)cccc4OC)CCc2c1)C.O.OC |
Title of publication | Structure-Activity Relationship Study Enables the Discovery of a Novel Berberine Analogue as RXRα Activator to Inhibit Colon Cancer. |
Authors of publication | Xu, Beibei; Jiang, Xunjin; Xiong, Jing; Lan, Jun; Tian, Yuan; Zhong, Linhai; Wang, Xinquan; Xu, Ning; Cao, Hanwei; Zhang, Wenqing; Zhang, Hao; Hong, Xiaoting; Zhan, Yan-Yan; Zhang, Yandong; Hu, Tianhui |
Journal of publication | Journal of medicinal chemistry |
Year of publication | 2020 |
a | 22.7581 ± 0.0006 Å |
b | 7.6989 ± 0.0002 Å |
c | 23.0256 ± 0.0006 Å |
α | 90° |
β | 113.649 ± 0.003° |
γ | 90° |
Cell volume | 3695.56 ± 0.19 Å3 |
Cell temperature | 100 ± 0.1 K |
Ambient diffraction temperature | 100 ± 0.1 K |
Number of distinct elements | 5 |
Space group number | 14 |
Hermann-Mauguin space group symbol | P 1 21/n 1 |
Hall space group symbol | -P 2yn |
Residual factor for all reflections | 0.1345 |
Residual factor for significantly intense reflections | 0.1301 |
Weighted residual factors for significantly intense reflections | 0.3442 |
Weighted residual factors for all reflections included in the refinement | 0.3462 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.098 |
Diffraction radiation probe | x-ray |
Diffraction radiation wavelength | 1.54184 Å |
Diffraction radiation type | CuKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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The link is: https://www.crystallography.net/1558132.html
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Users of the data should acknowledge the original authors of the
structural data.