Information card for entry 7056028

Structure parameters

• Formula: C16 H15 N3 O
• Calculated formula: C16 H15 N3 O
• SMILES: n1(nnc(c1)c1ccccc1)C(CO)c1ccccc1
• Title of publication: Green click synthesis of β-hydroxy-1,2,3-triazoles in water in the presence of a Cu(ii)‒azide catalyst: a new function for Cu(ii)‒azide complexes
• Authors of publication: Noshiranzadeh, Nader; Emami, Marzieh; Bikas, Rahman; Kozakiewicz, Anna
• Journal of publication: New J. Chem.
• Year of publication: 2017
• Journal volume: 41
• Journal issue: 7
• Pages of publication: 2658
• a: 14.685 ± 0.003 Å
• b: 5.545 ± 0.001 Å
• c: 16.85 ± 0.003 Å
• α: 90°
• β: 100.38 ± 0.03°
• γ: 90°
• Cell volume: 1349.6 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• 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: 0.2969
• Residual factor for significantly intense reflections: 0.0984
• Weighted residual factors for significantly intense reflections: 0.2496
• Weighted residual factors for all reflections included in the refinement: 0.3598
• Goodness-of-fit parameter for all reflections included in the refinement: 0.99
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No