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Information card for entry 2230154
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| Coordinates | 2230154.cif |
|---|---|
| Structure factors | 2230154.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Chemical name | 3-(4-Chlorophenylsulfonyl)-5-isopropyl-2-methyl-1-benzofuran |
|---|---|
| Formula | C18 H17 Cl O3 S |
| Calculated formula | C18 H17 Cl O3 S |
| SMILES | Clc1ccc(S(=O)(=O)c2c3cc(ccc3oc2C)C(C)C)cc1 |
| Title of publication | 3-(4-Chlorophenylsulfonyl)-5-isopropyl-2-methyl-1-benzofuran |
| Authors of publication | Choi, Hong Dae; Seo, Pil Ja; Lee, Uk |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 5 |
| Pages of publication | o1226 |
| a | 11.4851 ± 0.0004 Å |
| b | 11.3194 ± 0.0004 Å |
| c | 13.06 ± 0.0004 Å |
| α | 90° |
| β | 101.475 ± 0.002° |
| γ | 90° |
| Cell volume | 1663.92 ± 0.1 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 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 | 0.0501 |
| Residual factor for significantly intense reflections | 0.0434 |
| Weighted residual factors for significantly intense reflections | 0.1154 |
| Weighted residual factors for all reflections included in the refinement | 0.1203 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.077 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201979 (current) | 2017-10-13 | cif/2/ Marking COD entries in range 2/23 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
2230154.cif 2230154.hkl |
| 181223 | 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 2/23/01. |
2230154.cif 2230154.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. |
2230154.cif 2230154.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2230154.cif 2230154.hkl |
| 88064 | 2013-08-29 | Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet. | 2230154.cif 2230154.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2230154.cif 2230154.hkl |
| 22560 | 2011-07-04 | hkl/ Adding Fobs files for the recent IUCr data deposition. |
2230154.cif 2230154.hkl |
| 20232 | 2011-06-03 | ../uploads/cif-deposit/cod/cif Adding structures of 2230154 via cif-deposit CGI script. |
2230154.cif |
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Users of the data should acknowledge the original authors of the
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