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Information card for entry 2240960
Preview
| Coordinates | 2240960.cif |
|---|---|
| Structure factors | 2240960.hkl |
| Original IUCr paper | HTML |
| Chemical name | 5-Bromo-2,4,6-trimethyl-3-[(2-methylphenyl)sulfinyl]-1-benzofuran |
|---|---|
| Formula | C18 H17 Br O2 S |
| Calculated formula | C18 H17 Br O2 S |
| SMILES | c1(c2c(c(c(cc2oc1C)C)Br)C)S(=O)c1ccccc1C |
| Title of publication | Crystal structure of 5-bromo-2,4,6-trimethyl-3-[(2-methylphenyl)sulfinyl]-1-benzofuran |
| Authors of publication | Choi, Hong Dae; Lee, Uk |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 8 |
| Pages of publication | o602 - o603 |
| a | 7.4011 ± 0.0002 Å |
| b | 10.6609 ± 0.0002 Å |
| c | 11.1857 ± 0.0002 Å |
| α | 67.265 ± 0.001° |
| β | 86.593 ± 0.001° |
| γ | 79.384 ± 0.001° |
| Cell volume | 800 ± 0.03 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0454 |
| Residual factor for significantly intense reflections | 0.035 |
| Weighted residual factors for significantly intense reflections | 0.0831 |
| Weighted residual factors for all reflections included in the refinement | 0.0874 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.047 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181909 (current) | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/09 |
2240960.cif 2240960.hkl |
| 152538 | 2015-07-25 | cif/ hkl/ Adding structures of 2240960 via cif-deposit CGI script. |
2240960.cif 2240960.hkl |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
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.
Users of the data should acknowledge the original authors of the
structural data.