Information card for entry 2243028

Structure parameters

• Chemical name: 2-Methyl-4-(4-nitrophenyl)but-3-yn-2-ol
• Formula: C11 H11 N O3
• Calculated formula: C11 H11 N O3
• SMILES: OC(C)(C)C#Cc1ccc(N(=O)=O)cc1
• Title of publication: 2-Methyl-4-(4-nitrophenyl)but-3-yn-2-ol: crystal structure, Hirshfeld surface analysis and computational chemistry study
• Authors of publication: Caracelli, Ignez; Zukerman-Schpector, Julio; Schwab, Ricardo S.; da Silva, Everton M.; Jotani, Mukesh M.; Tiekink, Edward R. T.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2019
• Journal volume: 75
• Journal issue: 8
• Pages of publication: 1232 - 1238
• a: 26.3146 ± 0.0014 Å
• b: 26.3146 ± 0.0014 Å
• c: 8.1205 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 4869.8 ± 0.5 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 148
• Hermann-Mauguin space group symbol: R -3 :H
• Hall space group symbol: -R 3
• Residual factor for all reflections: 0.0816
• Residual factor for significantly intense reflections: 0.0527
• Weighted residual factors for significantly intense reflections: 0.1273
• Weighted residual factors for all reflections included in the refinement: 0.1489
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes