Information card for entry 1504338

Structure parameters

• Formula: C21 H26 F N3 O2 S
• Calculated formula: C21 H26 F N3 O2 S
• SMILES: C(#N)c1ccccc1NC(c1ccc(cc1)F)C(=O)NC(C)(C)C.CS(C)=O
• Title of publication: Novel Isocyanide-Based Three-Component One-Pot Synthesis of Cyanophenylamino-acetamide Derivatives
• Authors of publication: Shaabani, Ahmad; Maleki, Ali; Mofakham, Hamid; Khavasi, Hamid Reza
• Journal of publication: Journal of Combinatorial Chemistry
• Year of publication: 2008
• Journal volume: 10
• Journal issue: 6
• Pages of publication: 883
• a: 8.6512 ± 0.0008 Å
• b: 15.214 ± 0.0019 Å
• c: 17.0046 ± 0.0016 Å
• α: 90°
• β: 95.071 ± 0.008°
• γ: 90°
• Cell volume: 2229.4 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• 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: 0.1169
• Residual factor for significantly intense reflections: 0.0837
• Weighted residual factors for significantly intense reflections: 0.1896
• Weighted residual factors for all reflections included in the refinement: 0.198
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No