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Information card for entry 2240096
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| Coordinates | 2240096.cif |
|---|---|
| Structure factors | 2240096.hkl |
| Original IUCr paper | HTML |
| Chemical name | 2,5-Dimethyl-3-(2-methylphenylsulfonyl)-1-benzofuran |
|---|---|
| Formula | C17 H16 O3 S |
| Calculated formula | C17 H16 O3 S |
| SMILES | S(=O)(=O)(c1c2cc(ccc2oc1C)C)c1ccccc1C |
| Title of publication | Crystal structure of 2,5-dimethyl-3-(2-methylphenylsulfonyl)-1-benzofuran |
| Authors of publication | Choi, Hong Dae; Lee, Uk |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 11 |
| Pages of publication | o1181 - o1182 |
| a | 16.7338 ± 0.0004 Å |
| b | 8.0646 ± 0.0002 Å |
| c | 21.8195 ± 0.0006 Å |
| α | 90° |
| β | 95.296 ± 0.001° |
| γ | 90° |
| Cell volume | 2932 ± 0.13 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 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 | 0.0568 |
| Residual factor for significantly intense reflections | 0.0426 |
| Weighted residual factors for significantly intense reflections | 0.1089 |
| Weighted residual factors for all reflections included in the refinement | 0.1184 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.04 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181900 (current) | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/00 |
2240096.cif 2240096.hkl |
| 181320 | 2016-04-03 | hkl/2/24/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/24/00. |
2240096.cif 2240096.hkl |
| 176809 | 2016-02-21 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 2. |
2240096.cif 2240096.hkl |
| 125876 | 2014-10-26 | cif/ hkl/ Adding structures of 2240096 via cif-deposit CGI script. |
2240096.cif 2240096.hkl |
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Users of the data should acknowledge the original authors of the
structural data.