Information card for entry 4033821

Structure parameters

• Formula: C28 H21 Cl N2 O2 S
• Calculated formula: C28 H21 Cl N2 O2 S
• SMILES: Clc1ccc(n2c(nc(c2)C(S(=O)(=O)c2ccccc2)c2ccccc2)c2ccccc2)cc1
• Title of publication: Transition-Metal-Free Three-Component Reaction: Additive Controlled Synthesis of Sulfonylated Imidazoles.
• Authors of publication: Liu, Wei; Zhang, Yu; He, Jiaming; Yu, Yue; Yuan, Jiajun; Ye, Xiaoyi; Zhang, Ziwu; Xue, Liang; Cao, Hua
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• Journal volume: 84
• Journal issue: 17
• Pages of publication: 11348 - 11358
• a: 10.9009 ± 0.0004 Å
• b: 10.9293 ± 0.0005 Å
• c: 11.467 ± 0.0006 Å
• α: 70.334 ± 0.004°
• β: 64.617 ± 0.004°
• γ: 85.903 ± 0.003°
• Cell volume: 1158.02 ± 0.11 ų
• Cell temperature: 100.01 ± 0.1 K
• Ambient diffraction temperature: 100.01 ± 0.1 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0458
• Residual factor for significantly intense reflections: 0.0388
• Weighted residual factors for significantly intense reflections: 0.0899
• Weighted residual factors for all reflections included in the refinement: 0.095
• Goodness-of-fit parameter for all reflections included in the refinement: 1.008
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No