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Information card for entry 2241942
Preview
| Coordinates | 2241942.cif |
|---|---|
| Structure factors | 2241942.hkl |
| Original IUCr paper | HTML |
| Chemical name | 4-(2-Carbamoyl-1-benzofuran-5-yl)-1-[4-(5-cyano-1<i>H</i>-indol-3-yl)butyl]piperazin-1-ium chloride methanol monosolvate |
|---|---|
| Formula | C27 H32 Cl N5 O3 |
| Calculated formula | C27 H32 Cl N5 O3 |
| SMILES | C(#N)c1ccc2c(c1)c(c[nH]2)CCCC[NH+]1CCN(CC1)c1ccc2c(c1)cc(C(=O)N)o2.CO.[Cl-] |
| Title of publication | Crystal structure of vilazodone hydrochloride methanol monosolvate |
| Authors of publication | Hu, Xiu-Rong; Ye, Jia-Li; Gu, Jian-Ming |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2016 |
| Journal volume | 72 |
| Journal issue | 12 |
| Pages of publication | 1783 - 1785 |
| a | 10.5572 ± 0.0005 Å |
| b | 11.0764 ± 0.0004 Å |
| c | 11.4408 ± 0.0005 Å |
| α | 104.622 ± 0.001° |
| β | 97.327 ± 0.002° |
| γ | 90.695 ± 0.001° |
| Cell volume | 1282.57 ± 0.1 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0688 |
| Residual factor for significantly intense reflections | 0.053 |
| Weighted residual factors for significantly intense reflections | 0.1308 |
| Weighted residual factors for all reflections included in the refinement | 0.1537 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.002 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 188380 (current) | 2016-11-11 | cif/ hkl/ Adding structures of 2241942 via cif-deposit CGI script. |
2241942.cif 2241942.hkl |
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Users of the data should acknowledge the original authors of the
structural data.