Information card for entry 4032205

Structure parameters

• Formula: C23 H22 N2 O2 S
• Calculated formula: C23 H22 N2 O2 S
• SMILES: S(=O)(=O)(n1c(nc2c1cccc2)c1c(cc(cc1C)C)C)c1ccc(cc1)C
• Title of publication: I2-Mediated Intramolecular C-H Amidation for the Synthesis of N-Substituted Benzimidazoles.
• Authors of publication: Hu, Zhiyuan; Zhao, Ting; Wang, Manman; Wu, Jie; Yu, Wenquan; Chang, Junbiao
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2017
• Journal volume: 82
• Journal issue: 6
• Pages of publication: 3152 - 3158
• a: 11.8124 ± 0.0005 Å
• b: 14.2482 ± 0.0006 Å
• c: 12.3794 ± 0.0006 Å
• α: 90°
• β: 102.181 ± 0.002°
• γ: 90°
• Cell volume: 2036.61 ± 0.16 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 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: 0.083
• Residual factor for significantly intense reflections: 0.0592
• Weighted residual factors for significantly intense reflections: 0.1599
• Weighted residual factors for all reflections included in the refinement: 0.1822
• Goodness-of-fit parameter for all reflections included in the refinement: 1.292
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No