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Information card for entry 2243740
Preview
| Coordinates | 2243740.cif |
|---|---|
| Structure factors | 2243740.hkl |
| Original IUCr paper | HTML |
| Chemical name | 3-Amino-1-oxo-2,6,8-triphenyl-1,2,7,8-tetrahydroisoquinoline-4-carbonitrile |
|---|---|
| Formula | C28 H21 N3 O |
| Calculated formula | C28 H21 N3 O |
| SMILES | c1(=O)c2c(c(c(n1c1ccccc1)N)C#N)C=C(C[C@H]2c1ccccc1)c1ccccc1 |
| Title of publication | Crystal structure and Hirshfeld surface analysis of 3-amino-1-oxo-2,6,8-triphenyl-1,2,7,8-tetrahydroisoquinoline-4-carbonitrile |
| Authors of publication | Naghiyev, Farid N.; Grishina, Maria M.; Khrustalev, Victor N.; Khalilov, Ali N.; Akkurt, Mehmet; Akobirshoeva, Anzurat A.; Mamedov, İbrahim G. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2021 |
| Journal volume | 77 |
| Journal issue | 2 |
| Pages of publication | 195 - 199 |
| a | 10.7038 ± 0.0003 Å |
| b | 11.6096 ± 0.0004 Å |
| c | 17.5182 ± 0.0005 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2176.93 ± 0.11 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.1072 |
| Residual factor for significantly intense reflections | 0.0539 |
| Weighted residual factors for significantly intense reflections | 0.1007 |
| Weighted residual factors for all reflections included in the refinement | 0.1234 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.011 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 261320 (current) | 2021-01-30 | cif/ hkl/ Adding structures of 2243740 via cif-deposit CGI script. |
2243740.cif 2243740.hkl |
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Users of the data should acknowledge the original authors of the
structural data.