Information card for entry 7219753
| Common name |
Compound 182 |
| Chemical name |
2-[5-(4-methylpiperazin-1-yl)-2-nitrophenyl]-2,3,4,5-tetrahydro-1H-2-benzazepine |
| Formula |
C21 H26 N4 O2 |
| Calculated formula |
C21 H26 N4 O2 |
| SMILES |
O=N(=O)c1c(N2Cc3c(cccc3)CCC2)cc(N2CCN(CC2)C)cc1 |
| Title of publication |
Rational design of 5-HT6R ligands using a bioisosteric strategy: Synthesis, biological evaluation and molecular modelling |
| Authors of publication |
Staroń, Jakub; Warszycki, Dawid; Kalinowska-Tłuścik, Justyna; Satała, Grzegorz; Bojarski, AJ |
| Journal of publication |
RSC Adv. |
| Year of publication |
2015 |
| a |
9.5413 ± 0.0002 Å |
| b |
10.1771 ± 0.0002 Å |
| c |
11.0759 ± 0.0002 Å |
| α |
105.049 ± 0.002° |
| β |
92.969 ± 0.002° |
| γ |
114.71 ± 0.001° |
| Cell volume |
927.62 ± 0.04 Å3 |
| Cell temperature |
100 ± 2 K |
| Ambient diffraction temperature |
100 ± 2 K |
| Number of distinct elements |
4 |
| Space group number |
2 |
| Hermann-Mauguin space group symbol |
P -1 |
| Hall space group symbol |
-P 1 |
| Residual factor for all reflections |
0.0377 |
| Residual factor for significantly intense reflections |
0.0353 |
| Weighted residual factors for significantly intense reflections |
0.098 |
| Weighted residual factors for all reflections included in the refinement |
0.1006 |
| Goodness-of-fit parameter for all reflections included in the refinement |
1.014 |
| Diffraction radiation wavelength |
0.71073 Å |
| Diffraction radiation type |
MoKα |
| Has coordinates |
Yes |
| Has disorder |
No |
| Has Fobs |
No |
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The link is:
https://www.crystallography.net/7219753.html
