Information card for entry 1546461

Structure parameters

• Formula: C18 H19 N3 O3 S
• Calculated formula: C18 H19 N3 O3 S
• SMILES: S(=O)(=O)(N(c1nc([nH]c1c1ccc(OC)cc1)c1ccccc1)C)C
• Title of publication: Gold-Catalyzed Formal [3 + 2] Cycloaddition of Ynamides with 4,5-Dihydro-1,2,4-oxadiazoles: Synthesis of Functionalized 4-Aminoimidazoles.
• Authors of publication: Xu, Wei; Wang, Gaonan; Sun, Ning; Liu, Yuanhong
• Journal of publication: Organic letters
• Year of publication: 2017
• Journal volume: 19
• Journal issue: 12
• Pages of publication: 3307 - 3310
• a: 7.4046 ± 0.0011 Å
• b: 21.681 ± 0.003 Å
• c: 10.616 ± 0.0016 Å
• α: 90°
• β: 100.034 ± 0.003°
• γ: 90°
• Cell volume: 1678.2 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0476
• Residual factor for significantly intense reflections: 0.0392
• Weighted residual factors for significantly intense reflections: 0.1018
• Weighted residual factors for all reflections included in the refinement: 0.1086
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No