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Information card for entry 2239503
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| Coordinates | 2239503.cif |
|---|---|
| Structure factors | 2239503.hkl |
| Original IUCr paper | HTML |
| Chemical name | 5-Cyclopentyl-2-methyl-3-(4-methylphenylsulfonyl)-1-benzofuran |
|---|---|
| Formula | C21 H22 O3 S |
| Calculated formula | C21 H22 O3 S |
| SMILES | Cc1ccc(cc1)S(=O)(=O)c1c(C)oc2c1cc(cc2)C1CCCC1 |
| Title of publication | 5-Cyclopentyl-2-methyl-3-(4-methylphenylsulfonyl)-1-benzofuran |
| Authors of publication | Choi, Hong Dae; Seo, Pil Ja; Lee, Uk |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 5 |
| Pages of publication | o592 |
| a | 10.5452 ± 0.0007 Å |
| b | 6.3093 ± 0.0004 Å |
| c | 13.7813 ± 0.0009 Å |
| α | 90° |
| β | 91.626 ± 0.004° |
| γ | 90° |
| Cell volume | 916.54 ± 0.1 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 7 |
| Hermann-Mauguin space group symbol | P 1 n 1 |
| Hall space group symbol | P -2yac |
| Residual factor for all reflections | 0.0601 |
| Residual factor for significantly intense reflections | 0.043 |
| Weighted residual factors for significantly intense reflections | 0.0979 |
| Weighted residual factors for all reflections included in the refinement | 0.1057 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.019 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181895 (current) | 2016-04-06 | hkl/2/23/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/23/95. |
2239503.cif 2239503.hkl |
| 181314 | 2016-04-03 | hkl/2/23/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23/95. |
2239503.cif 2239503.hkl |
| 176798 | 2016-02-21 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23. |
2239503.cif 2239503.hkl |
| 111760 | 2014-04-27 | cif/ hkl/ Adding structures of 2239503 via cif-deposit CGI script. |
2239503.cif 2239503.hkl |
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Users of the data should acknowledge the original authors of the
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