Information card for entry 2241106

Structure parameters

• 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 ų
• 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