Information card for entry 2214878

Structure parameters

• Common name: 7-Fluoroisatin–1,4-dioxane (1/1)
• Chemical name: 7-fluoroindoline-2,3-dione–1,4-dioxane (1/1)
• Formula: C12 H12 F N O4
• Calculated formula: C12 H12 F N O4
• SMILES: O1CCOCC1.O=C1Nc2c(C1=O)cccc2F
• Title of publication: 7-Fluoroisatin–1,4-dioxane (1/1)
• Authors of publication: Shankland, Kenneth; Leech, Charlotte K.; Mohamed, Sharmarke; Barnett, Sarah A.; Tocher, Derek A.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 8
• Pages of publication: o3574 - o3574
• a: 11.5274 ± 0.0003 Å
• b: 8.6508 ± 0.0002 Å
• c: 12.1738 ± 0.0004 Å
• α: 90°
• β: 106.701 ± 0.003°
• γ: 90°
• Cell volume: 1162.78 ± 0.06 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.062
• Residual factor for significantly intense reflections: 0.039
• Weighted residual factors for significantly intense reflections: 0.092
• Weighted residual factors for all reflections included in the refinement: 0.103
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes