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Information card for entry 1546686
Preview
| Coordinates | 1546686.cif |
|---|---|
| Structure factors | 1546686.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 5,6-Dimethyl-2-[(5-methyl-1,2-oxazol-3-yl)methyl]-1-(prop-2-en-1-yl)-1<i>H</i>-1,3-benzodiazole |
|---|---|
| Formula | C17 H19 N3 O |
| Calculated formula | C17 H19 N3 O |
| SMILES | o1nc(Cc2nc3c(n2CC=C)cc(c(c3)C)C)cc1C |
| Title of publication | 5,6-Dimethyl-2-[(5-methyl-1,2-oxazol-3-yl)methyl]-1-(prop-2-en-1-yl)-1<i>H</i>-1,3-benzodiazole |
| Authors of publication | Benyahya, Mohamed Ali; El Azzaoui, Brahim; Sebbar, Nada Kheira; Ouzidan, Younes; Essassi, El Mokhtar; Mague, Joel T. |
| Journal of publication | IUCrData |
| Year of publication | 2017 |
| Journal volume | 2 |
| Journal issue | 7 |
| Pages of publication | x170647 |
| a | 19.6067 ± 0.0006 Å |
| b | 5.5438 ± 0.0002 Å |
| c | 14.0069 ± 0.0005 Å |
| α | 90° |
| β | 99.911 ± 0.002° |
| γ | 90° |
| Cell volume | 1499.77 ± 0.09 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 | 0.0674 |
| Residual factor for significantly intense reflections | 0.0465 |
| Weighted residual factors for significantly intense reflections | 0.1003 |
| Weighted residual factors for all reflections included in the refinement | 0.1112 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.052 |
| 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. |
1546686.cif 1546686.hkl |
| 199280 | 2017-07-25 | cif/ hkl/ Adding structures of 1546686 via cif-deposit CGI script. |
1546686.cif 1546686.hkl |
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Users of the data should acknowledge the original authors of the
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