Information card for entry 4127173

Structure parameters

• Formula: C24 H29 N O2 S
• Calculated formula: C24 H29 N O2 S
• SMILES: S(=O)(=O)(N1c2c([C@H](C(=C)C)C[C@@H]3[C@@H]1CCCC3)cccc2)c1ccc(cc1)C.S(=O)(=O)(N1c2c([C@@H](C(=C)C)C[C@H]3[C@H]1CCCC3)cccc2)c1ccc(cc1)C
• 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: 9.5226 ± 0.0003 Å
• b: 15.1939 ± 0.0006 Å
• c: 14.7465 ± 0.0006 Å
• α: 90°
• β: 99.662 ± 0.004°
• γ: 90°
• Cell volume: 2103.34 ± 0.14 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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: 0.0744
• Residual factor for significantly intense reflections: 0.0518
• Weighted residual factors for significantly intense reflections: 0.121
• Weighted residual factors for all reflections included in the refinement: 0.1366
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No