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Information card for entry 2203264
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| Coordinates | 2203264.cif |
|---|---|
| Structure factors | 2203264.hkl |
| Original IUCr paper | HTML |
| Chemical name | 2-(Benzoylmethylsulfanyl)-6-methoxy-1H-benzimidazole |
|---|---|
| Formula | C16 H14 N2 O2 S |
| Calculated formula | C16 H14 N2 O2 S |
| SMILES | [nH]1c(nc2ccc(OC)cc12)SCC(=O)c1ccccc1 |
| Title of publication | 2-(Benzoylmethylsulfanyl)-6-methoxy-1<i>H</i>-benzimidazole |
| Authors of publication | Daniel E. Lynch; Ian McClenaghan |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2004 |
| Journal volume | 60 |
| Journal issue | 3 |
| Pages of publication | o363 - o364 |
| a | 5.7681 ± 0.0003 Å |
| b | 9.8914 ± 0.0006 Å |
| c | 24.4281 ± 0.0016 Å |
| α | 90° |
| β | 96.798 ± 0.003° |
| γ | 90° |
| Cell volume | 1383.94 ± 0.14 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.1041 |
| Residual factor for significantly intense reflections | 0.0607 |
| Weighted residual factors for significantly intense reflections | 0.1154 |
| Weighted residual factors for all reflections included in the refinement | 0.1263 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.067 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
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