Information card for entry 7121686

Structure parameters

• Formula: C23 H26 F N O2 S
• Calculated formula: C23 H25.775 F N O2 S
• Title of publication: Zinc-catalyzed reaction of isoxazoles with thioynol ethers involving an unprecedented 1,2-sulfur migration.
• Authors of publication: Zhu, Xin-Qi; Sun, Qing; Zhang, Zhi-Xin; Zhou, Bo; Xie, Pei-Xi; Shen, Wen-Bo; Lu, Xin; Zhou, Jin-Mei; Ye, Long-Wu
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2018
• Journal volume: 54
• Journal issue: 54
• Pages of publication: 7435 - 7438
• a: 8.7586 ± 0.0018 Å
• b: 12.203 ± 0.003 Å
• c: 19.973 ± 0.004 Å
• α: 91.534 ± 0.004°
• β: 96.604 ± 0.004°
• γ: 90.138 ± 0.004°
• Cell volume: 2119.8 ± 0.8 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173.15 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1216
• Residual factor for significantly intense reflections: 0.096
• Weighted residual factors for significantly intense reflections: 0.2493
• Weighted residual factors for all reflections included in the refinement: 0.2668
• Goodness-of-fit parameter for all reflections included in the refinement: 1.081
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No