Information card for entry 7122953

Structure parameters

• Chemical name: (E)-3-(1-hydroxyethylidene)-6-methyl-3,5,6,7-tetrahydrobenzofuran-2,4-dione
• Formula: C11 H12 O4
• Calculated formula: C11 H12 O4
• Title of publication: Ruthenium catalyzes the synthesis of γ-butenolides fused to cyclohexanones
• Authors of publication: THOMBAL, RAJU; Kim, Seoung-Tae; Baik, Mu-Hyun; Lee, Yong Rok
• Journal of publication: Chemical Communications
• Year of publication: 2019
• a: 18.4754 ± 0.0011 Å
• b: 10.186 ± 0.0006 Å
• c: 10.7954 ± 0.0006 Å
• α: 90°
• β: 97.8576 ± 0.0018°
• γ: 90°
• Cell volume: 2012.5 ± 0.2 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 3
• 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: 0.1139
• Residual factor for significantly intense reflections: 0.0614
• Weighted residual factors for significantly intense reflections: 0.1372
• Weighted residual factors for all reflections included in the refinement: 0.1616
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No