Information card for entry 7115924

Structure parameters

• Formula: C21 H21 N
• Calculated formula: C21 H21 N
• SMILES: N#C[C@@](CC=C)([C@H]1CCCc2ccccc12)c1ccccc1.N#C[C@](CC=C)([C@@H]1CCCc2ccccc12)c1ccccc1
• Title of publication: Retro-Claisen benzylation: direct use of benzyl alcohols in Pd-catalyzed couplings with nitriles
• Authors of publication: Tapan Maji; Kinthada Ramakumar; Jon A. Tunge
• Journal of publication: Chem.Commun.
• Year of publication: 2014
• Journal volume: 50
• Pages of publication: 14045
• a: 6.904 ± 0.0006 Å
• b: 28.724 ± 0.002 Å
• c: 8.0911 ± 0.0007 Å
• α: 90°
• β: 90.129 ± 0.002°
• γ: 90°
• Cell volume: 1604.5 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.028
• Residual factor for significantly intense reflections: 0.0269
• Weighted residual factors for significantly intense reflections: 0.0694
• Weighted residual factors for all reflections included in the refinement: 0.0705
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Duplicate of: 7115923
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No