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Information card for entry 2241106
Preview
Coordinates | 2241106.cif |
---|---|
Structure factors | 2241106.hkl |
Original IUCr paper | HTML |
Common name | Flumioxazin |
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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 |
---|---|---|---|
181912 (current) | 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 |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.