Information card for entry 7240329

Structure parameters

• Chemical name: Ethyl 2-(1-benzyl-4-(4-methoxyphenyl)-1H-1,2,3-triazol-5-yl)-2-oxoacetate
• Formula: C20 H19 N3 O4
• Calculated formula: C20 H19 N3 O4
• 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: 8.2922 ± 0.0006 Å
• b: 9.4246 ± 0.0007 Å
• c: 12.9343 ± 0.001 Å
• α: 111.004 ± 0.002°
• β: 99.018 ± 0.003°
• γ: 97.623 ± 0.002°
• Cell volume: 912.24 ± 0.12 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0553
• Residual factor for significantly intense reflections: 0.0456
• Weighted residual factors for significantly intense reflections: 0.1169
• Weighted residual factors for all reflections included in the refinement: 0.1259
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No