Information card for entry 7120871

Structure parameters

• Formula: C15 H20 N2
• Calculated formula: C15 H20 N2
• SMILES: [nH]1c(c(nc1C(C)C)c1ccccc1)C(C)C
• Title of publication: Imidazoles Synthesis by Transition Metal Free, Base‐Mediated Deaminative Coupling of Benzylamines and Nitriles
• Authors of publication: Das, Uttam Kumar; Shimon, Linda; Milstein, David
• Journal of publication: Chemical Communications
• Year of publication: 2017
• a: 14.228 ± 0.0002 Å
• b: 28.0486 ± 0.0005 Å
• c: 10.0686 ± 0.00015 Å
• α: 90°
• β: 98.7934 ± 0.0013°
• γ: 90°
• Cell volume: 3970.9 ± 0.11 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0582
• Residual factor for significantly intense reflections: 0.0544
• Weighted residual factors for significantly intense reflections: 0.1583
• Weighted residual factors for all reflections included in the refinement: 0.1622
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No