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Information card for entry 2232487
Preview
| Coordinates | 2232487.cif |
|---|---|
| Structure factors | 2232487.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 2-(5-Fluoro-3-isopropylsulfanyl-1-benzofuran-2-yl)acetic acid |
|---|---|
| Formula | C13 H13 F O3 S |
| Calculated formula | C13 H13 F O3 S |
| SMILES | OC(=O)Cc1oc2c(c1SC(C)C)cc(cc2)F |
| Title of publication | 2-(5-Fluoro-3-isopropylsulfanyl-1-benzofuran-2-yl)acetic acid |
| Authors of publication | Seo, Pil Ja; Choi, Hong Dae; Son, Byeng Wha; Lee, Uk |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 11 |
| Pages of publication | o3112 |
| a | 10.6101 ± 0.0002 Å |
| b | 8.5749 ± 0.0001 Å |
| c | 13.6083 ± 0.0002 Å |
| α | 90° |
| β | 97.149 ± 0.001° |
| γ | 90° |
| Cell volume | 1228.47 ± 0.03 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/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0361 |
| Residual factor for significantly intense reflections | 0.0323 |
| Weighted residual factors for significantly intense reflections | 0.0818 |
| Weighted residual factors for all reflections included in the refinement | 0.0844 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.079 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301806 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/23 Each referenced PubChem compound corresponds to the full crystal structure. |
2232487.cif 2232487.hkl |
| 181246 | 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 2/23/24. |
2232487.cif 2232487.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. |
2232487.cif 2232487.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2232487.cif 2232487.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. | 2232487.cif 2232487.hkl |
| 31968 | 2012-01-03 | hkl/ Adding automatically assigned IUCr Fobs data for the rest of the year 2001 structures. |
2232487.cif 2232487.hkl |
| 31154 | 2011-12-12 | ../uploads/cif-deposit/cod/cif Adding structures of 2232487 via cif-deposit CGI script. |
2232487.cif |
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Users of the data should acknowledge the original authors of the
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