Information card for entry 1557674

Structure parameters

• Formula: C12 H18 O
• Calculated formula: C12 H18 O
• Title of publication: Skeletal diversity in Pt- and Au-catalyzed annulations of allenedienes: dissecting unconventional mechanistic pathways
• Authors of publication: Nelson, Ronald; Calvelo, Martín; García-Fandiño, Rebeca; Lledós, Agustí; Ujaque, Gregori; Mascareñas, José L.; López, Fernando
• Journal of publication: Chemical Science
• Year of publication: 2020
• Journal volume: 11
• Journal issue: 16
• Pages of publication: 4209 - 4220
• a: 6.2162 ± 0.0005 Å
• b: 12.5583 ± 0.0008 Å
• c: 20.7881 ± 0.0012 Å
• α: 92.381 ± 0.005°
• β: 98.293 ± 0.006°
• γ: 100.115 ± 0.006°
• Cell volume: 1577.16 ± 0.19 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 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: 0.1114
• Residual factor for significantly intense reflections: 0.0591
• Weighted residual factors for significantly intense reflections: 0.131
• Weighted residual factors for all reflections included in the refinement: 0.1549
• Goodness-of-fit parameter for all reflections included in the refinement: 1.012
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No