Information card for entry 7133179

Structure parameters

• Formula: C15 H12 N4 O5 S
• Calculated formula: C15 H12 N4 O5 S
• Title of publication: Phosphine-catalyzed dearomative [3+2] cycloaddition of 4-nitroisoxazoles with allenoates or Morita-Baylis-Hillman carbonates.
• Authors of publication: He, Yongjun; He, Tian-Juan; Cheng, Xiufang; Wei, Yibo; Wang, Huamin; Lin, Ying-Wu
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2024
• Journal volume: 60
• Journal issue: 54
• Pages of publication: 6961 - 6964
• a: 13.0981 ± 0.0005 Å
• b: 11.5834 ± 0.0004 Å
• c: 10.0872 ± 0.0004 Å
• α: 90°
• β: 100.284 ± 0.001°
• γ: 90°
• Cell volume: 1505.85 ± 0.1 ų
• Cell temperature: 170 K
• Ambient diffraction temperature: 170 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: 0.0373
• Residual factor for significantly intense reflections: 0.0361
• Weighted residual factors for significantly intense reflections: 0.0961
• Weighted residual factors for all reflections included in the refinement: 0.0969
• Goodness-of-fit parameter for all reflections included in the refinement: 1.096
• Diffraction radiation wavelength: 1.34139 Å
• Diffraction radiation type: GaKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No