Information card for entry 4027519

Structure parameters

• Formula: C13 H12 O2
• Calculated formula: C13 H12 O2
• SMILES: C1(=O)CCCc2c1c1c(ccc(C)c1)o2
• Title of publication: Cu-Catalyzed Reaction of 1,2-Dihalobenzenes with 1,3-Cyclohexanediones for the Synthesis of 3,4-Dihydrodibenzo[b,d]furan-1(2H)-ones
• Authors of publication: Nayyef Aljaar; Chandi C. Malakar; Jürgen Conrad; Sabine Strobel; Thomas Schleid; Uwe Beifuss
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2012
• Journal volume: 77
• Pages of publication: 7793 - 7803
• a: 11.0264 ± 0.0003 Å
• b: 12.8797 ± 0.0003 Å
• c: 14.4734 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2055.46 ± 0.09 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0803
• Residual factor for significantly intense reflections: 0.0617
• Weighted residual factors for significantly intense reflections: 0.156
• Weighted residual factors for all reflections included in the refinement: 0.1716
• Goodness-of-fit parameter for all reflections included in the refinement: 1.103
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No