Information card for entry 7155443

Structure parameters

• Formula: C18 H18 Cl N O6 S2
• Calculated formula: C18 H18 Cl N O6 S2
• SMILES: C1(/CCCc2c1c(c(cc2)OS(=O)(=O)C)Cl)=N/OS(=O)(=O)c1ccc(cc1)C
• Title of publication: Revisiting secondary interactions in neighboring group participation, exemplified by reactivity changes of iminylium intermediates.
• Authors of publication: Ning, Yingtang; Fukuda, Tomoya; Ikeda, Hirotaka; Otani, Yuko; Kawahata, Masatoshi; Yamaguchi, Kentaro; Ohwada, Tomohiko
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2017
• Journal volume: 15
• Journal issue: 6
• Pages of publication: 1381 - 1392
• a: 12.5262 ± 0.0012 Å
• b: 9.5955 ± 0.0009 Å
• c: 16.6342 ± 0.0015 Å
• α: 90°
• β: 93.049 ± 0.003°
• γ: 90°
• Cell volume: 1996.5 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• 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: 0.073
• Residual factor for significantly intense reflections: 0.0636
• Weighted residual factors for significantly intense reflections: 0.1779
• Weighted residual factors for all reflections included in the refinement: 0.1923
• Goodness-of-fit parameter for all reflections included in the refinement: 1.179
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No