Information card for entry 2241106
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 |
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https://www.crystallography.net/2241106.html