Information card for entry 2243434

Structure parameters

• Chemical name: Methyl 3-[(1-benzyl-4-phenyl-1<i>H</i>-1,2,3-triazol-5-yl)formamido]propanoate
• Formula: C20 H20 N4 O3
• Calculated formula: C20 H20 N4 O3
• SMILES: O=C(NCCC(=O)OC)c1n(nnc1c1ccccc1)Cc1ccccc1
• Title of publication: Methyl 3-[(1-benzyl-4-phenyl-1<i>H</i>-1,2,3-triazol-5-yl)formamido]propanoate: crystal structure, Hirshfeld surface analysis and computational chemistry
• Authors of publication: Caracelli, Ignez; Zukerman-Schpector, Julio; Kwong, Huey Chong; Tiekink, Edward R. T.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2020
• Journal volume: 76
• Journal issue: 7
• Pages of publication: 1051 - 1056
• a: 11.4312 ± 0.0014 Å
• b: 9.3013 ± 0.001 Å
• c: 18.737 ± 0.003 Å
• α: 90°
• β: 104.695 ± 0.004°
• γ: 90°
• Cell volume: 1927 ± 0.4 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: 0.0975
• Residual factor for significantly intense reflections: 0.0771
• Weighted residual factors for significantly intense reflections: 0.1918
• Weighted residual factors for all reflections included in the refinement: 0.2035
• Goodness-of-fit parameter for all reflections included in the refinement: 1.084
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes