Information card for entry 4106898

Structure parameters

• Formula: C14 H20 N2 O3 S
• Calculated formula: C14 H20 N2 O3 S
• SMILES: S(=O)(=O)(N(C)/C(=N/c1ccccc1)C(=O)C(C)(C)C)C
• Title of publication: Gold-Catalyzed 1,2-Difunctionalizations of Aminoalkynes Using Only N- and O-Containing Oxidants
• Authors of publication: Anupam Mukherjee; Ramesh B. Dateer; Rupsha Chaudhuri; Sabyasachi Bhunia; Somnath Narayan Karad; Rai-Shung Liu
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2011
• Journal volume: 133
• Pages of publication: 15372 - 15375
• a: 6.8079 ± 0.0002 Å
• b: 10.7683 ± 0.0003 Å
• c: 11.1116 ± 0.0003 Å
• α: 102.638 ± 0.001°
• β: 100.045 ± 0.001°
• γ: 94.124 ± 0.001°
• Cell volume: 777.51 ± 0.04 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 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: 0.0438
• Residual factor for significantly intense reflections: 0.0356
• Weighted residual factors for significantly intense reflections: 0.0942
• Weighted residual factors for all reflections included in the refinement: 0.1002
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No