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Information card for entry 7240468
Preview
| Coordinates | 7240468.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C19 H17 N3 O2 |
|---|---|
| Calculated formula | C19 H17 N3 O2 |
| SMILES | O=C(N1CCc2c3ccccc3[nH]c2C1=O)c1c(NC)cccc1 |
| Title of publication | Synthesis, Structural Characterization, Physicochemical Properties and Transformations of Dehydroevodiamine and Its Hydrochloride Salts |
| Authors of publication | Zhang, Guoshun; shang, xiaoqing; han, wei; zhang, lifeng; ren, guolian; Zhang, Shuqiu |
| Journal of publication | CrystEngComm |
| Year of publication | 2020 |
| a | 6.917 ± 0.0005 Å |
| b | 8.8668 ± 0.0007 Å |
| c | 14.1791 ± 0.0012 Å |
| α | 105.866 ± 0.002° |
| β | 99.29 ± 0.002° |
| γ | 96.696 ± 0.002° |
| Cell volume | 813.61 ± 0.11 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 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 | 0.0757 |
| Residual factor for significantly intense reflections | 0.0489 |
| Weighted residual factors for significantly intense reflections | 0.118 |
| Weighted residual factors for all reflections included in the refinement | 0.1332 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.021 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 251829 (current) | 2020-05-07 | cif/ Adding structures of 7240466, 7240467, 7240468, 7240469, 7240470 via cif-deposit CGI script. |
7240468.cif |
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Users of the data should acknowledge the original authors of the
structural data.