Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7224704
Preview
Coordinates | 7224704.cif |
---|---|
Original paper (by DOI) | HTML |
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 |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/7224704.html
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.