Information card for entry 4513217

Structure parameters

• Formula: C18 H21 N
• Calculated formula: C18 H21 N
• SMILES: N#C[C@]1(c2c([C@H]3[C@H]1CCC3)cccc2)C1CCCC1.N#C[C@@]1(c2c([C@@H]3[C@@H]1CCC3)cccc2)C1CCCC1
• 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: 7.6079 ± 0.0004 Å
• b: 9.9255 ± 0.0007 Å
• c: 10.7036 ± 0.0007 Å
• α: 113.746 ± 0.007°
• β: 100.964 ± 0.005°
• γ: 95.416 ± 0.005°
• Cell volume: 713.05 ± 0.09 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0678
• Residual factor for significantly intense reflections: 0.0514
• Weighted residual factors for all reflections: 0.062
• Weighted residual factors for significantly intense reflections: 0.0602
• Weighted residual factors for all reflections included in the refinement: 0.06
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0831
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No