Information card for entry 4029823

Structure parameters

• Formula: C21 H23 N3
• Calculated formula: C21 H23 N3
• SMILES: n1c(nc(nc1c1ccc(cc1)C)C(C)(C)C)c1ccc(cc1)C
• Title of publication: One-Pot Synthesis of 1,3,5-Triazine Derivatives via Controlled Cross-Cyclotrimerization of Nitriles: A Mechanism Approach.
• Authors of publication: Herrera, Antonio; Riaño, Alberto; Moreno, Ramón; Caso, Bárbara; Pardo, Zulay D.; Fernández, Israel; Sáez, Elena; Molero, Dolores; Sánchez-Vázquez, Angel; Martínez-Alvarez, Roberto
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2014
• Journal volume: 79
• Journal issue: 15
• Pages of publication: 7012 - 7024
• a: 6.142 ± 0.004 Å
• b: 10.755 ± 0.007 Å
• c: 26.16 ± 0.017 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1728.1 ± 1.9 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.1642
• Residual factor for significantly intense reflections: 0.0812
• Weighted residual factors for significantly intense reflections: 0.1607
• Weighted residual factors for all reflections included in the refinement: 0.1886
• Goodness-of-fit parameter for all reflections included in the refinement: 0.91
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No