Information card for entry 1546548

Structure parameters

• Formula: C16 H11 N3
• Calculated formula: C16 H11 N3
• SMILES: [nH]1nnc2c1c(cc1c2cccc1)c1ccccc1
• Title of publication: Complex Annulations through Silver Carbenoid Intermediate: An Alternative Entry to Transformations of 1,2,3-Triazoles.
• Authors of publication: Yang, Yuan; Yu, Jiang-Xi; Ouyang, Xuan-Hui; Li, Jin-Heng
• Journal of publication: Organic letters
• Year of publication: 2017
• Journal volume: 19
• Journal issue: 15
• Pages of publication: 3982 - 3985
• a: 11.1451 ± 0.0016 Å
• b: 15.552 ± 0.002 Å
• c: 6.9737 ± 0.001 Å
• α: 90°
• β: 98.57 ± 0.002°
• γ: 90°
• Cell volume: 1195.2 ± 0.3 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: 0.075
• Residual factor for significantly intense reflections: 0.0687
• Weighted residual factors for significantly intense reflections: 0.2132
• Weighted residual factors for all reflections included in the refinement: 0.2244
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No