Information card for entry 4126436

Structure parameters

• Formula: C12 H16 O2
• Calculated formula: C12 H16 O2
• SMILES: O=C1C=C[C@H]2[C@@H]1C=C[C@@H]2OC(C)(C)C.O=C1C=C[C@@H]2[C@H]1C=C[C@H]2OC(C)(C)C
• Title of publication: Catalytic Carbonylative Rearrangement of Norbornadiene via Dinuclear Carbon-Carbon Oxidative Addition.
• Authors of publication: Hartline, Douglas R.; Zeller, Matthias; Uyeda, Christopher
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2017
• a: 11.7473 ± 0.0008 Å
• b: 8.3555 ± 0.0004 Å
• c: 11.0937 ± 0.0007 Å
• α: 90°
• β: 92.264 ± 0.003°
• γ: 90°
• Cell volume: 1088.05 ± 0.11 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.053
• Residual factor for significantly intense reflections: 0.0407
• Weighted residual factors for significantly intense reflections: 0.1021
• Weighted residual factors for all reflections included in the refinement: 0.1115
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No