Information card for entry 4124284

Structure parameters

• Formula: C13 H14 O2
• Calculated formula: C13 H14 O2
• Title of publication: Practical Pd(II)-Catalyzed C-H Alkylation with Epoxides: One-Step Syntheses of 3,4-Dihydroisocoumarins.
• Authors of publication: Cheng, Guolin; Li, Tuan-Jie; Yu, Jin-Quan
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2015
• Journal volume: 137
• Journal issue: 34
• Pages of publication: 10950 - 10953
• a: 6.0063 ± 0.0004 Å
• b: 12.1809 ± 0.001 Å
• c: 14.037 ± 0.001 Å
• α: 90°
• β: 95.397 ± 0.002°
• γ: 90°
• Cell volume: 1022.42 ± 0.13 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.0509
• Residual factor for significantly intense reflections: 0.038
• Weighted residual factors for significantly intense reflections: 0.0897
• Weighted residual factors for all reflections included in the refinement: 0.0973
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No