Information card for entry 2017930

Structure parameters

• Chemical name: 3-[(<i>E</i>)-1,3-dimethyl-5,6,7,8-tetrahydro-4<i>H</i>- cyclohepta[<i>c</i>]furan-4-ylidene]-4-isopropylidenetetrahydrofuran-2,5-dione
• Formula: C18 H20 O4
• Calculated formula: C18 H20 O4
• SMILES: O1C(=O)/C(C(C1=O)=C(C)C)=C1/c2c(oc(c2CCCC1)C)C
• Title of publication: Rotationally-hindered furyl fulgides
• Authors of publication: Strübe, Frank; Mattay, Jochen; Neumann, Beate; Stammler, Hans-Georg
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 1
• Pages of publication: o33 - o36
• a: 9.1881 ± 0.0002 Å
• b: 12.0022 ± 0.0003 Å
• c: 13.7215 ± 0.0003 Å
• α: 90°
• β: 100.433 ± 0.0013°
• γ: 90°
• Cell volume: 1488.16 ± 0.06 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• 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: 0.0451
• Residual factor for significantly intense reflections: 0.0349
• Weighted residual factors for significantly intense reflections: 0.0861
• Weighted residual factors for all reflections included in the refinement: 0.0909
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes