Information card for entry 4026510

Structure parameters

• Formula: C24 H21 Cl N2 O2 S
• Calculated formula: C24 H21 Cl N2 O2 S
• SMILES: c1c(c2nc(CC(c3ccccc3)NS(=O)(=O)c3ccc(C)cc3)ccc2cc1)Cl
• Title of publication: A Catalyst-Free Benzylic C-H Bond Olefination of Azaarenes for Direct Mannich-like Reactions
• Authors of publication: Yizhe Yan; Kun Xu; Yang Fang; Zhiyong Wang
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2011
• Journal volume: 76
• Pages of publication: 6849 - 6855
• a: 22.688 ± 0.0005 Å
• b: 22.688 ± 0.0005 Å
• c: 8.4809 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4365.5 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 86
• Hermann-Mauguin space group symbol: P 42/n :2
• Hall space group symbol: -P 4bc
• Residual factor for all reflections: 0.0824
• Residual factor for significantly intense reflections: 0.0541
• Weighted residual factors for significantly intense reflections: 0.1708
• Weighted residual factors for all reflections included in the refinement: 0.1838
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No