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Information card for entry 2234312
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| Coordinates | 2234312.cif |
|---|---|
| Structure factors | 2234312.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Chemical name | 2-(5-Fluoro-3-isopropylsulfanyl-7-methyl-1-benzofuran-2-yl)acetic acid |
|---|---|
| Formula | C14 H15 F O3 S |
| Calculated formula | C14 H15 F O3 S |
| SMILES | S(c1c2cc(F)cc(c2oc1CC(=O)O)C)C(C)C |
| Title of publication | 2-(5-Fluoro-3-isopropylsulfanyl-7-methyl-1-benzofuran-2-yl)acetic acid |
| Authors of publication | Choi, Hong Dae; Seo, Pil Ja; Lee, Uk |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 4 |
| Pages of publication | o946 |
| a | 8.4365 ± 0.0002 Å |
| b | 9.2771 ± 0.0002 Å |
| c | 9.7956 ± 0.0002 Å |
| α | 91.404 ± 0.001° |
| β | 91.271 ± 0.0001° |
| γ | 115.111 ± 0.001° |
| Cell volume | 693.55 ± 0.03 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 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 | 0.0586 |
| Residual factor for significantly intense reflections | 0.0509 |
| Weighted residual factors for significantly intense reflections | 0.1466 |
| Weighted residual factors for all reflections included in the refinement | 0.1547 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.06 |
| 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. |
2234312.cif 2234312.hkl |
| 181265 | 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 2/23/43. |
2234312.cif 2234312.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. |
2234312.cif 2234312.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2234312.cif 2234312.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. | 2234312.cif 2234312.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2234312.cif 2234312.hkl |
| 55582 | 2012-05-05 | cif/ Adding structures of 2234312 via cif-deposit CGI script. |
2234312.cif |
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Users of the data should acknowledge the original authors of the
structural data.