Information card for entry 7240332

Structure parameters

• Chemical name: Ethyl 2-(1-(4-methylbenzyl)-4-phenyl-1H-1,2,3-triazol-5-yl)-2-oxoacetate
• Formula: C20 H19 N3 O3
• Calculated formula: C20 H19 N3 O3
• SMILES: O(CC)C(=O)C(=O)c1n(nnc1c1ccccc1)Cc1ccc(cc1)C
• Title of publication: Relevant π‒hole tetrel bonding interactions in ethyl 2-triazolyl-2-oxo-acetate derivatives: Hirshfeld surface analysis and DFT calculations
• Authors of publication: Ahmed, Muhammad Naeem; Ansar, Khawaja Yasin; Aziz, Shahid; Khan, Saba; Tahir, Muhammad Nawaz; Gil, Diego M.; Frontera, Antonio
• Journal of publication: CrystEngComm
• Year of publication: 2020
• a: 8.2517 ± 0.0003 Å
• b: 17.9945 ± 0.0009 Å
• c: 12.2748 ± 0.0006 Å
• α: 90°
• β: 99.877 ± 0.002°
• γ: 90°
• Cell volume: 1795.61 ± 0.14 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0796
• Residual factor for significantly intense reflections: 0.0532
• Weighted residual factors for significantly intense reflections: 0.1483
• Weighted residual factors for all reflections included in the refinement: 0.1671
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No