Information card for entry 7240331

Structure parameters

• Chemical name: Ethyl 2-(1-benzyl-4-(4-chlorophenyl)-1H-1,2,3-triazol-5-yl)-2-oxoacetate
• Formula: C20 H18 Cl N3 O3
• Calculated formula: C20 H18 Cl N3 O3
• SMILES: Clc1ccc(c2nnn(c2C(=O)C(=O)OCC)Cc2ccc(cc2)C)cc1
• 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: 8.3157 ± 0.0006 Å
• b: 9.5082 ± 0.0008 Å
• c: 13.1245 ± 0.001 Å
• α: 68.898 ± 0.004°
• β: 86.538 ± 0.004°
• γ: 85.332 ± 0.004°
• Cell volume: 964.38 ± 0.13 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0789
• Residual factor for significantly intense reflections: 0.0569
• Weighted residual factors for significantly intense reflections: 0.1503
• Weighted residual factors for all reflections included in the refinement: 0.1683
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No