Information card for entry 4127172

Structure parameters

• Formula: C24 H23 N O2 S
• Calculated formula: C24 H23 N O2 S
• SMILES: S(=O)(=O)(N1c2c(CC(c3c1cccc3)C(=C)C)cccc2)c1ccc(C)cc1
• Title of publication: Domino Aryne Annulation via Nucleophilic-Ene Process.
• Authors of publication: Xu, Hai; He, Jia; Shi, Jiarong; Tan, Liang; Qiu, Dachuan; Luo, Xiaohua; Li, Yang
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2018
• a: 10.2002 ± 0.0006 Å
• b: 16.0175 ± 0.0008 Å
• c: 12.8323 ± 0.0006 Å
• α: 90°
• β: 105.396 ± 0.006°
• γ: 90°
• Cell volume: 2021.33 ± 0.19 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0554
• Residual factor for significantly intense reflections: 0.0433
• Weighted residual factors for significantly intense reflections: 0.1042
• Weighted residual factors for all reflections included in the refinement: 0.115
• Goodness-of-fit parameter for all reflections included in the refinement: 1.124
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No