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Information card for entry 7219753
Preview
| Coordinates | 7219753.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| 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 |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301864 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/21/ Each referenced PubChem compound corresponds to the full crystal structure. |
7219753.cif |
| 180528 | 2016-03-26 | cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/97. |
7219753.cif |
| 133069 | 2015-03-05 | cif/ Adding structures of 7219750, 7219751, 7219752, 7219753 via cif-deposit CGI script. |
7219753.cif |
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Users of the data should acknowledge the original authors of the
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