Information card for entry 1555195

Structure parameters

• Formula: C31 H29 N3 O3 S
• Calculated formula: C31 H29 N3 O3 S
• SMILES: S(=O)(=O)(NC1=NC(C(=O)N1c1ccc(cc1)C)(Cc1ccccc1)Cc1ccccc1)c1ccc(cc1)C
• Title of publication: Pd-Catalyzed multicomponent reaction of sulfonyl azides, primary amines and methyl α-isocyanoacetates: highly efficient synthesis of tetrasubstituted imidazolone derivatives
• Authors of publication: Wang, Fei; Xu, Pei; Liu, Bei-Bei; Wang, Shun-Yi; Ji, Shun-Jun
• Journal of publication: Organic Chemistry Frontiers
• Year of publication: 2019
• Journal volume: 6
• Journal issue: 22
• Pages of publication: 3754
• a: 9.8054 ± 0.0005 Å
• b: 11.1916 ± 0.0005 Å
• c: 13.8588 ± 0.0006 Å
• α: 102.001 ± 0.002°
• β: 100.882 ± 0.001°
• γ: 107.337 ± 0.001°
• Cell volume: 1367.85 ± 0.11 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296.15 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1029
• Residual factor for significantly intense reflections: 0.0647
• Weighted residual factors for significantly intense reflections: 0.1392
• Weighted residual factors for all reflections included in the refinement: 0.1555
• 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