Information card for entry 1556404

Structure parameters

• Formula: C20 H21 N3
• Calculated formula: C20 H21 N3
• SMILES: n1n(C2CCCCC2)c(nc1c1ccccc1)c1ccccc1
• Title of publication: Copper-mediated efficient three-component synthesis of 1,2,4-triazoles from amines and nitriles
• Authors of publication: Kuang, Jinqiang; Chen, Bo; Ma, Shengming
• Journal of publication: Org. Chem. Front.
• Year of publication: 2014
• Journal volume: 1
• Journal issue: 2
• Pages of publication: 186
• a: 15.3067 ± 0.0009 Å
• b: 12.1443 ± 0.0007 Å
• c: 18.1692 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3377.5 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 3
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.068
• Residual factor for significantly intense reflections: 0.0379
• Weighted residual factors for significantly intense reflections: 0.0804
• Weighted residual factors for all reflections included in the refinement: 0.0943
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No