Information card for entry 2312398

Structure parameters

• Chemical name: 2-({5-[(Naphthalen-1-yl)methyl]-4-phenyl-4<i>H</i>-1,2,4-triazol-3-yl}sulfanyl)-1-(4-nitrophenyl)ethanone
• Formula: C27 H20 N4 O3 S
• Calculated formula: C27 H20 N4 O3 S
• Title of publication: Synthesis, crystal structure and Hirshfeld surface analysis of 2-({5-[(naphthalen-1-yl)meth-yl]-4-phenyl-4<i>H</i>-1,2,4-triazol-3-yl}sulfan-yl)-1-(4-nitro-phen-yl)ethanone.
• Authors of publication: Le, Trong Duc; Nguyen, Tien Cong; Hoang, Thi Kim Dung; Huynh, Minh Khoi; Phan, Quang Thang; Van Meervelt, Luc
• Journal of publication: Acta crystallographica. Section E, Crystallographic communications
• Year of publication: 2024
• Journal volume: 80
• Journal issue: Pt 2
• Pages of publication: 218 - 222
• a: 18.1825 ± 0.0008 Å
• b: 5.6191 ± 0.0003 Å
• c: 23.0548 ± 0.0012 Å
• α: 90°
• β: 94.76 ± 0.004°
• γ: 90°
• Cell volume: 2347.4 ± 0.2 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1096
• Residual factor for significantly intense reflections: 0.0598
• Weighted residual factors for significantly intense reflections: 0.1245
• Weighted residual factors for all reflections included in the refinement: 0.1527
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No