Information card for entry 1554791

Structure parameters

• Formula: C21 H15 N3 O
• Calculated formula: C21 H15 N3 O
• SMILES: n12c(nnc2c2ccccc2OC)c2c(c3c1cccc3)cccc2
• Title of publication: One-pot synthesis of 3,4,5-trisubstituted 1,2,4-triazoles via the addition of hydrazides to activated secondary amides.
• Authors of publication: Bechara, William S.; Khazhieva, Inna S.; Rodriguez, Elsa; Charette, André B
• Journal of publication: Organic letters
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 5
• Pages of publication: 1184 - 1187
• a: 10.5706 ± 0.0011 Å
• b: 17.3802 ± 0.0016 Å
• c: 10.1316 ± 0.001 Å
• α: 90°
• β: 96.996 ± 0.007°
• γ: 90°
• Cell volume: 1847.5 ± 0.3 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 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: 0.1117
• Residual factor for significantly intense reflections: 0.0595
• Weighted residual factors for significantly intense reflections: 0.1454
• Weighted residual factors for all reflections included in the refinement: 0.1626
• Goodness-of-fit parameter for all reflections included in the refinement: 0.985
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.34139 Å
• Diffraction radiation type: GaKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No