Information card for entry 4517850

Structure parameters

• Formula: C20 H18 O2
• Calculated formula: C20 H18 O2
• Title of publication: Asymmetric CpxRh(III)-Catalyzed Acrylic Acid C‒H Functionalization with Allenes Provides Chiral γ-Lactones
• Authors of publication: Wang, Shou-Guo; Cramer, Nicolai
• Journal of publication: ACS Catalysis
• Year of publication: 2020
• Pages of publication: 8231 - 8236
• a: 6.53867 ± 0.00007 Å
• b: 6.85703 ± 0.00006 Å
• c: 35.6756 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1599.55 ± 0.03 ų
• Cell temperature: 140.01 ± 0.13 K
• Ambient diffraction temperature: 140.01 ± 0.13 K
• Number of distinct elements: 3
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0264
• Residual factor for significantly intense reflections: 0.0256
• Weighted residual factors for significantly intense reflections: 0.0655
• Weighted residual factors for all reflections included in the refinement: 0.0663
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No