Information card for entry 7240330

Structure parameters

• Chemical name: Ethyl 2-(1-benzyl-4-(4-flourophenyl)-1H-1,2,3-triazol-5-yl)-2-oxoacetate
• Formula: C19 H16 F N3 O3
• Calculated formula: C19 H16 F N3 O3
• 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: 28.5939 ± 0.0014 Å
• b: 7.5267 ± 0.0004 Å
• c: 19.389 ± 0.0008 Å
• α: 90°
• β: 121.964 ± 0.001°
• γ: 90°
• Cell volume: 3540.2 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.089
• Residual factor for significantly intense reflections: 0.0524
• Weighted residual factors for significantly intense reflections: 0.1365
• Weighted residual factors for all reflections included in the refinement: 0.1614
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No