Information card for entry 7223237

Structure parameters

• Formula: C22 H17 N3 O
• Calculated formula: C22 H17 N3 O
• SMILES: c1(ccccc1)C(=O)c1nnn(c1c1ccccc1)Cc1ccccc1
• Title of publication: Regioselective synthesis of triazoles via base-promoted oxidative cycloaddition of chalcones with azides in aqueous solution
• Authors of publication: Yang, Wenchao; Miao, Tao; Li, Pinhua; Wang, Lei
• Journal of publication: RSC Adv.
• Year of publication: 2015
• Journal volume: 5
• Journal issue: 116
• Pages of publication: 95833
• a: 7.622 ± 0.003 Å
• b: 11.018 ± 0.004 Å
• c: 20.912 ± 0.008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1756.2 ± 1.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• 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: 0.0494
• Residual factor for significantly intense reflections: 0.0369
• Weighted residual factors for significantly intense reflections: 0.0768
• Weighted residual factors for all reflections included in the refinement: 0.0832
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No