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Information card for entry 2241106
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| Coordinates | 2241106.cif |
|---|---|
| Structure factors | 2241106.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Common name | Flumioxazin |
|---|---|
| Chemical name | 2-[7-Fluoro-3,4-dihydro-3-oxo-4-(prop-2-yn-1-yl)-2<i>H</i>-1,4-benzoxazin-6-yl]-4,5,6,7-tetrahydro-1<i>H</i>-isoindole-1,3(2<i>H</i>)-dione |
| Formula | C19 H15 F N2 O4 |
| Calculated formula | C19 H15 F N2 O4 |
| SMILES | Fc1cc2OCC(=O)N(c2cc1N1C(=O)C2=C(C1=O)CCCC2)CC#C |
| Title of publication | Crystal structure of flumioxazin |
| Authors of publication | Park, Hyunjin; Kim, Jineun; Kwon, Eunjin; Kim, Tae Ho |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 10 |
| Pages of publication | o768 |
| a | 8.896 ± 0.001 Å |
| b | 7.1592 ± 0.0008 Å |
| c | 25.708 ± 0.003 Å |
| α | 90° |
| β | 96.039 ± 0.006° |
| γ | 90° |
| Cell volume | 1628.2 ± 0.3 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 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 | 0.0651 |
| Residual factor for significantly intense reflections | 0.052 |
| Weighted residual factors for significantly intense reflections | 0.126 |
| Weighted residual factors for all reflections included in the refinement | 0.1366 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.067 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301807 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/24 Each referenced PubChem compound corresponds to the full crystal structure. |
2241106.cif 2241106.hkl |
| 181912 | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/11. |
2241106.cif 2241106.hkl |
| 158359 | 2015-09-26 | cif/ hkl/ Adding structures of 2241106 via cif-deposit CGI script. |
2241106.cif 2241106.hkl |
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Users of the data should acknowledge the original authors of the
structural data.