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Information card for entry 2239591
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| Coordinates | 2239591.cif |
|---|---|
| Structure factors | 2239591.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 3-[3-(2-Fluorobenzoyl)thioureido]propionic acid |
|---|---|
| Formula | C11 H11 F N2 O3 S |
| Calculated formula | C11 H11 F N2 O3 S |
| SMILES | OC(=O)CCNC(=S)NC(=O)c1ccccc1F |
| Title of publication | 3-[3-(2-Fluorobenzoyl)thioureido]propionic acid |
| Authors of publication | Ngah, Nurziana; Mohamed, Nor Azanita; Yamin, Bohari M.; Mohd Zaki, Hamizah |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 6 |
| Pages of publication | o705 |
| a | 11.7103 ± 0.0007 Å |
| b | 11.1289 ± 0.0007 Å |
| c | 9.676 ± 0.0007 Å |
| α | 90° |
| β | 108.407 ± 0.002° |
| γ | 90° |
| Cell volume | 1196.49 ± 0.14 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 6 |
| 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 | 0.0557 |
| Residual factor for significantly intense reflections | 0.0432 |
| Weighted residual factors for significantly intense reflections | 0.1093 |
| Weighted residual factors for all reflections included in the refinement | 0.1337 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.134 |
| 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. |
2239591.cif 2239591.hkl |
| 181895 | 2016-04-06 | hkl/2/23/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/23/95. |
2239591.cif 2239591.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. |
2239591.cif 2239591.hkl |
| 176432 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries. |
2239591.cif 2239591.hkl |
| 114411 | 2014-05-24 | cif/ hkl/ Adding structures of 2239591 via cif-deposit CGI script. |
2239591.cif 2239591.hkl |
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