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Information card for entry 1546647
Preview
| Coordinates | 1546647.cif |
|---|---|
| Structure factors | 1546647.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 1-[(1-Benzyl-1<i>H</i>-1,2,3-triazol-4-yl)methyl]-1<i>H</i>-1,3-benzodiazole |
|---|---|
| Formula | C17 H15 N5 |
| Calculated formula | C17 H15 N5 |
| SMILES | n1(nnc(c1)Cn1cnc2ccccc12)Cc1ccccc1 |
| Title of publication | 1-[(1-Benzyl-1<i>H</i>-1,2,3-triazol-4-yl)methyl]-1<i>H</i>-1,3-benzodiazole |
| Authors of publication | Sahbi, Azzeddine; Fichtali, Ismail; Mague, Joel T.; Ben-Tama, Abdeslem; El Hadrami, El Mestafa; Kandri Rodi, Youssef |
| Journal of publication | IUCrData |
| Year of publication | 2017 |
| Journal volume | 2 |
| Journal issue | 6 |
| Pages of publication | x170944 |
| a | 5.3483 ± 0.0001 Å |
| b | 14.1861 ± 0.0004 Å |
| c | 19.1408 ± 0.0005 Å |
| α | 90° |
| β | 97.451 ± 0.001° |
| γ | 90° |
| Cell volume | 1439.98 ± 0.06 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0477 |
| Residual factor for significantly intense reflections | 0.0398 |
| Weighted residual factors for significantly intense reflections | 0.0919 |
| Weighted residual factors for all reflections included in the refinement | 0.0974 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.044 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301779 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure. |
1546647.cif 1546647.hkl |
| 199241 | 2017-07-25 | cif/ hkl/ Adding structures of 1546647 via cif-deposit CGI script. |
1546647.cif 1546647.hkl |
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Users of the data should acknowledge the original authors of the
structural data.