Information card for entry 1555730

Structure parameters

• Formula: C12 H14 N2 O
• Calculated formula: C12 H14 N2 O
• SMILES: O1CCN(c2c(c(ccc2)C)C#N)CC1
• Title of publication: Palladium-Catalyzed Norbornene-Mediated Tandem Amination/Cyanation Reaction: A Method for the Synthesis of ortho-Aminated Benzonitriles.
• Authors of publication: Luo, Bo; Gao, Jin-Ming; Lautens, Mark
• Journal of publication: Organic letters
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 17
• Pages of publication: 4166 - 4169
• a: 8.1402 ± 0.0013 Å
• b: 15.085 ± 0.002 Å
• c: 8.9672 ± 0.0014 Å
• α: 90°
• β: 104.569 ± 0.005°
• γ: 90°
• Cell volume: 1065.7 ± 0.3 ų
• Cell temperature: 147 ± 2 K
• Ambient diffraction temperature: 147 ± 2 K
• Number of distinct elements: 4
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0455
• Residual factor for significantly intense reflections: 0.0369
• Weighted residual factors for significantly intense reflections: 0.0852
• Weighted residual factors for all reflections included in the refinement: 0.0897
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No