Information card for entry 2017932

Structure parameters

• Chemical name: 3-isopropylidene-4-[(<i>E</i>)-1-(5-methoxy-2-methyl-1-benzofuran-3- yl)ethylidene]tetrahydrofuran-2,5-dione
• Formula: C19 H18 O5
• Calculated formula: C19 H18 O5
• SMILES: COc1ccc2c(c1)c(c(o2)C)/C(=C1/C(=O)OC(=O)C1=C(C)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: 7.175 ± 0.0002 Å
• b: 12.0569 ± 0.0002 Å
• c: 19.9592 ± 0.0004 Å
• α: 103.814 ± 0.0012°
• β: 91.1022 ± 0.0013°
• γ: 106.593 ± 0.0012°
• Cell volume: 1599.77 ± 0.06 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0532
• Residual factor for significantly intense reflections: 0.0396
• Weighted residual factors for significantly intense reflections: 0.0992
• Weighted residual factors for all reflections included in the refinement: 0.1069
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes