Information card for entry 4033822

Structure parameters

• Formula: C31 H28 N2 O2 S
• Calculated formula: C31 H28 N2 O2 S
• SMILES: S(=O)(=O)(c1ccc(cc1)CC)C(c1n(c2ccc(cc2)C)c(nc1)c1ccccc1)c1ccccc1
• 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: 8.4805 ± 0.0005 Å
• b: 22.3313 ± 0.0013 Å
• c: 13.9538 ± 0.0008 Å
• α: 90°
• β: 105.882 ± 0.007°
• γ: 90°
• Cell volume: 2541.7 ± 0.3 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0632
• Residual factor for significantly intense reflections: 0.0508
• Weighted residual factors for significantly intense reflections: 0.1182
• Weighted residual factors for all reflections included in the refinement: 0.1267
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No