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Information card for entry 2200483
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| Coordinates | 2200483.cif |
|---|---|
| Structure factors | 2200483.hkl |
| Original IUCr paper | HTML |
| Formula | C12 H11 N3 O |
|---|---|
| Calculated formula | C12 H11 N3 O |
| SMILES | o1nc(cc1C)Cc1[nH]c2ccccc2n1 |
| Title of publication | 2-[(5-Méthylisoxazol-3-yl)méthyl]benzimidazole |
| Authors of publication | Attar, K. H.; El Azaoui, B.; Benchidmi, M.; Essassi, E. M.; Pierrot, M. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2001 |
| Journal volume | 57 |
| Journal issue | 8 |
| Pages of publication | o809 - o810 |
| a | 9.5437 ± 0.0005 Å |
| b | 11.8437 ± 0.0006 Å |
| c | 10.1523 ± 0.0003 Å |
| α | 90° |
| β | 113.638 ± 0.003° |
| γ | 90° |
| Cell volume | 1051.26 ± 0.09 Å3 |
| Cell temperature | 298 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 | 0.046 |
| Residual factor for significantly intense reflections | 0.04 |
| Weighted residual factors for all reflections | 0.054 |
| Weighted residual factors for all reflections included in the refinement | 0.054 |
| Goodness-of-fit parameter for all reflections | 1.154 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.195 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
Version history
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Users of the data should acknowledge the original authors of the
structural data.