Information card for entry 1554783

Structure parameters

• Formula: C24 H27 N3 O2
• Calculated formula: C24 H27 N3 O2
• SMILES: O(c1c(c2n(c(nn2)C)C2CCCCC2)c(ccc1)c1ccc(cc1)C(=O)C)C
• 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: 17.5333 ± 0.0008 Å
• b: 9.245 ± 0.0004 Å
• c: 13.3467 ± 0.0006 Å
• α: 90°
• β: 107.946 ± 0.002°
• γ: 90°
• Cell volume: 2058.18 ± 0.16 ų
• Cell temperature: 130 K
• Ambient diffraction temperature: 130 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: 0.0386
• Residual factor for significantly intense reflections: 0.036
• Weighted residual factors for significantly intense reflections: 0.0925
• Weighted residual factors for all reflections included in the refinement: 0.0947
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.34139 Å
• Diffraction radiation type: GaKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No