Information card for entry 7128654

Structure parameters

• Formula: C8 H7 N3
• Calculated formula: C8 H7 N3
• SMILES: [nH]1ncc(n1)c1ccccc1
• Title of publication: A [3+2] cycloaddition-1,2-acyl migration-hydrolysis cascade for regioselective synthesis of 1,2,3-triazoles in water.
• Authors of publication: Chakraborti, Gargi; Mandal, Tirtha; Roy, Charles Patriot; Dash, Jyotirmayee
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2021
• Journal volume: 57
• Journal issue: 64
• Pages of publication: 7970 - 7973
• a: 16.9923 ± 0.0016 Å
• b: 5.718 ± 0.0004 Å
• c: 7.2858 ± 0.0007 Å
• α: 90°
• β: 94.649 ± 0.003°
• γ: 90°
• Cell volume: 705.57 ± 0.11 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110.2 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: 0.056
• Residual factor for significantly intense reflections: 0.0512
• Weighted residual factors for significantly intense reflections: 0.1349
• Weighted residual factors for all reflections included in the refinement: 0.1418
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No