Information card for entry 4031488

Structure parameters

• Formula: C16 H15 N3
• Calculated formula: C16 H15 N3
• SMILES: n1ncn(c1c1ccc(cc1)C)c1ccc(cc1)C
• Title of publication: Synthesis of 1,2,4-Triazoles via Oxidative Heterocyclization: Selective C-N Bond Over C-S Bond Formation.
• Authors of publication: Gogoi, Anupal; Guin, Srimanta; Rajamanickam, Suresh; Rout, Saroj Kumar; Patel, Bhisma K.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2015
• Journal volume: 80
• Journal issue: 18
• Pages of publication: 9016 - 9027
• a: 5.9017 ± 0.0002 Å
• b: 14.1916 ± 0.0004 Å
• c: 16.0475 ± 0.0004 Å
• α: 90°
• β: 92.732 ± 0.002°
• γ: 90°
• Cell volume: 1342.52 ± 0.07 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0653
• Residual factor for significantly intense reflections: 0.0454
• Weighted residual factors for significantly intense reflections: 0.1489
• Weighted residual factors for all reflections included in the refinement: 0.1631
• Goodness-of-fit parameter for all reflections included in the refinement: 1.121
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No