Information card for entry 4514811

Structure parameters

• Formula: C15 H18 O2
• Calculated formula: C15 H18 O2
• SMILES: O[C@H]1[C@H](C=Cc2c1cccc2)C1CCOCC1.O[C@@H]1[C@@H](C=Cc2c1cccc2)C1CCOCC1
• Title of publication: Oxa- and Azabenzonorbornadienes as Electrophilic Partners under Photoredox/Nickel Dual Catalysis
• Authors of publication: Luo, Youran; Gutiérrez-Bonet, Álvaro; Matsui, Jennifer K.; Rotella, Madeline E.; Dykstra, Ryan; Gutierrez, Osvaldo; Molander, Gary A.
• Journal of publication: ACS Catalysis
• Year of publication: 2019
• Journal volume: 9
• Journal issue: 9
• Pages of publication: 8835
• a: 25.8841 ± 0.001 Å
• b: 7.333 ± 0.0002 Å
• c: 6.343 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1203.95 ± 0.07 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 3
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0394
• Residual factor for significantly intense reflections: 0.0343
• Weighted residual factors for significantly intense reflections: 0.0776
• Weighted residual factors for all reflections included in the refinement: 0.0804
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No