Information card for entry 4513216

Structure parameters

• Formula: C20 H25 N
• Calculated formula: C20 H24.5 N
• SMILES: N#C[C@@]1(c2c([C@@H]3[C@@H]1CCCC3)cccc2)C1CCCCC1
• Title of publication: Efficient Pd0-Catalyzed Asymmetric Activation of Primary and Secondary C‒H Bonds Enabled by Modular Binepine Ligands and Carbonate Bases
• Authors of publication: Holstein, Philipp M.; Vogler, Maria; Larini, Paolo; Pilet, Guillaume; Clot, Eric; Baudoin, Olivier
• Journal of publication: ACS Catalysis
• Year of publication: 2015
• Journal volume: 5
• Journal issue: 7
• Pages of publication: 4300
• a: 8.4925 ± 0.0003 Å
• b: 18.0565 ± 0.0005 Å
• c: 21.7726 ± 0.0007 Å
• α: 90°
• β: 92.034 ± 0.003°
• γ: 90°
• Cell volume: 3336.61 ± 0.18 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0984
• Residual factor for significantly intense reflections: 0.0642
• Weighted residual factors for all reflections: 0.0701
• Weighted residual factors for significantly intense reflections: 0.0507
• Weighted residual factors for all reflections included in the refinement: 0.0468
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1591
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No