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Information card for entry 2243223
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| Coordinates | 2243223.cif |
|---|---|
| Structure factors | 2243223.hkl |
| Original IUCr paper | HTML |
| Chemical name | 1-Benzyl-3-[(1-benzyl-1<i>H</i>-1,2,3-triazol-5-yl)methyl]-2,3-dihydro-1<i>H</i>-1,3-benzodiazol-2-one monohydrate |
|---|---|
| Formula | C24 H23 N5 O2 |
| Calculated formula | C24 H23 N5 O2 |
| SMILES | O=C1N(c2c(N1Cc1ccccc1)cccc2)Cc1n(nnc1)Cc1ccccc1.O |
| Title of publication | Crystal structure, Hirshfeld surface analysis and DFT studies of 1-benzyl-3-[(1-benzyl-1<i>H</i>-1,2,3-triazol-5-yl)methyl]-2,3-dihydro-1<i>H</i>-1,3-benzodiazol-2-one monohydrate |
| Authors of publication | Saber, Asmaa; Sebbar, Nada Kheira; Hökelek, Tuncer; Labd Taha, Mohamed; Mague, Joel T.; Hamou Ahabchane, Noureddine; Essassi, El Mokhtar |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2020 |
| Journal volume | 76 |
| Journal issue | 1 |
| Pages of publication | 95 - 101 |
| a | 9.0872 ± 0.0002 Å |
| b | 21.1012 ± 0.0004 Å |
| c | 11.7134 ± 0.0002 Å |
| α | 90° |
| β | 112.654 ± 0.001° |
| γ | 90° |
| Cell volume | 2072.77 ± 0.07 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.0682 |
| Residual factor for significantly intense reflections | 0.0475 |
| Weighted residual factors for significantly intense reflections | 0.1018 |
| Weighted residual factors for all reflections included in the refinement | 0.1126 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.056 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 245478 (current) | 2019-12-21 | cif/ hkl/ Adding structures of 2243223 via cif-deposit CGI script. |
2243223.cif 2243223.hkl |
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