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Information card for entry 2214409
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| Coordinates | 2214409.cif |
|---|---|
| Structure factors | 2214409.hkl |
| Original IUCr paper | HTML |
| Chemical name | 5-Bromo-2-methyl-3-phenylsulfinyl-1-benzofuran |
|---|---|
| Formula | C15 H11 Br O2 S |
| Calculated formula | C15 H11 Br O2 S |
| SMILES | Brc1ccc2oc(c(S(c3ccccc3)=O)c2c1)C |
| Title of publication | 5-Bromo-2-methyl-3-phenylsulfinyl-1-benzofuran |
| Authors of publication | Seo, Pil Ja; Choi, Hong Dae; Son, Byeng Wha; Lee, Uk |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2007 |
| Journal volume | 63 |
| Journal issue | 7 |
| Pages of publication | o3204 - o3204 |
| a | 12.8097 ± 0.0007 Å |
| b | 11.1838 ± 0.0006 Å |
| c | 9.9046 ± 0.0005 Å |
| α | 90° |
| β | 106.084 ± 0.001° |
| γ | 90° |
| Cell volume | 1363.4 ± 0.13 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 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 | 0.0372 |
| Residual factor for significantly intense reflections | 0.0301 |
| Weighted residual factors for significantly intense reflections | 0.0807 |
| Weighted residual factors for all reflections included in the refinement | 0.0849 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.05 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
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