Information card for entry 4515635

Structure parameters

• Formula: C15 H22 Br N O
• Calculated formula: C15 H22 Br N O
• SMILES: [Br-].c12c(C[C@H]3C[C@@]1(CC[NH+](C3)C)C)ccc(c2)O
• Title of publication: Palladium/Norbornene Cooperative Catalysis To Access Tetrahydronaphthalenes and Indanes with a Quaternary Center
• Authors of publication: Liu, Ze-Shui; Qian, Guangyin; Gao, Qianwen; Wang, Peng; Cheng, Hong-Gang; Wei, Qiang; Liu, Qi; Zhou, Qianghui
• Journal of publication: ACS Catalysis
• Year of publication: 2018
• Journal volume: 8
• Journal issue: 6
• Pages of publication: 4783
• a: 7.5964 ± 0.0003 Å
• b: 16.0907 ± 0.0006 Å
• c: 12.1098 ± 0.0005 Å
• α: 90°
• β: 99.736 ± 0.002°
• γ: 90°
• Cell volume: 1458.88 ± 0.1 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296.15 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0817
• Residual factor for significantly intense reflections: 0.0374
• Weighted residual factors for significantly intense reflections: 0.0838
• Weighted residual factors for all reflections included in the refinement: 0.0963
• Goodness-of-fit parameter for all reflections included in the refinement: 1.011
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No