Information card for entry 4124310

Structure parameters

• Formula: C11 H10 O2
• Calculated formula: C11 H10 O2
• SMILES: o1c(=O)cc(c2ccccc12)CC
• Title of publication: A Bio-Inspired, Catalytic E →Z Isomerization of Activated Olefins.
• Authors of publication: Metternich, Jan B.; Gilmour, Ryan
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2015
• Journal volume: 137
• Journal issue: 35
• Pages of publication: 11254 - 11257
• a: 6.8381 ± 0.0003 Å
• b: 7.5909 ± 0.0003 Å
• c: 8.7535 ± 0.0004 Å
• α: 79.408 ± 0.002°
• β: 78.421 ± 0.002°
• γ: 72.627 ± 0.002°
• Cell volume: 421.07 ± 0.03 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: 0.0499
• Residual factor for significantly intense reflections: 0.0389
• Weighted residual factors for significantly intense reflections: 0.1027
• Weighted residual factors for all reflections included in the refinement: 0.1106
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No