Information card for entry 1518278

Structure parameters

• Chemical name: N-(4-acetyl-5-methyl-3-phenyl-1H-pyrrol-2-yl)-N-phenylmethanesulfonamide
• Formula: C20 H20 N2 O3 S
• Calculated formula: C20 H20 N2 O3 S
• SMILES: S(=O)(=O)(N(c1[nH]c(c(c1c1ccccc1)C(=O)C)C)c1ccccc1)C
• Title of publication: Atom-economic generation of gold carbenes: gold-catalyzed formal [3+2] cycloaddition between ynamides and isoxazoles
• Authors of publication: Zhou, Ai-Hua; He, Qiao; Shu, Chao; Yu, Yong-Fei; Liu, Shuang; Zhao, Tian; Zhang, Wei; Lu, Xin; Ye, Long-Wu
• Journal of publication: Chem. Sci.
• Year of publication: 2015
• Journal volume: 6
• Journal issue: 2
• Pages of publication: 1265
• a: 11.5572 ± 0.0006 Å
• b: 15.5085 ± 0.0008 Å
• c: 20.8957 ± 0.001 Å
• α: 90°
• β: 94.733 ± 0.005°
• γ: 90°
• Cell volume: 3732.5 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0562
• Residual factor for significantly intense reflections: 0.045
• Weighted residual factors for significantly intense reflections: 0.1283
• Weighted residual factors for all reflections included in the refinement: 0.1399
• Goodness-of-fit parameter for all reflections included in the refinement: 0.704
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No