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Information card for entry 2233076
Preview
| Coordinates | 2233076.cif |
|---|---|
| Structure factors | 2233076.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider; PubChem |
| Chemical name | 2-(5-Bromo-3-isopropylsulfanyl-1-benzofuran-2-yl)acetic acid |
|---|---|
| Formula | C13 H13 Br O3 S |
| Calculated formula | C13 H13 Br O3 S |
| SMILES | Brc1cc2c(SC(C)C)c(oc2cc1)CC(=O)O |
| Title of publication | 2-(5-Bromo-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 | 2012 |
| Journal volume | 68 |
| Journal issue | 1 |
| Pages of publication | o58 |
| a | 7.4689 ± 0.0003 Å |
| b | 9.9449 ± 0.0004 Å |
| c | 10.0653 ± 0.0004 Å |
| α | 98.415 ± 0.002° |
| β | 102.146 ± 0.002° |
| γ | 110.341 ± 0.003° |
| Cell volume | 665.38 ± 0.05 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 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 | 0.0296 |
| Residual factor for significantly intense reflections | 0.0244 |
| Weighted residual factors for significantly intense reflections | 0.0615 |
| Weighted residual factors for all reflections included in the refinement | 0.0636 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.032 |
| 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. |
2233076.cif 2233076.hkl |
| 201979 | 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. |
2233076.cif 2233076.hkl |
| 181252 | 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 2/23/30. |
2233076.cif 2233076.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. |
2233076.cif 2233076.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2233076.cif 2233076.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. | 2233076.cif 2233076.hkl |
| 34292 | 2012-02-14 | hkl/ Adding Fobs data for the recently deposited IUCr structures. |
2233076.cif 2233076.hkl |
| 32128 | 2012-02-08 | ../uploads/cif-deposit/cod/cif Adding structures of 2233076 via cif-deposit CGI script. |
2233076.cif |
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Users of the data should acknowledge the original authors of the
structural data.