Information card for entry 7122814

Structure parameters

• Formula: C31 H34 N2 O7 S
• Calculated formula: C31 H34 N2 O7 S
• Title of publication: Iridium and a Brønsted acid cooperatively catalyzed chemodivergent and stereoselective reactions of vinyl benzoxazinones with azlactones.
• Authors of publication: Sun, Meng; Wan, Xiao; Zhou, Si-Jia; Mei, Guang-Jian; Shi, Feng
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2019
• a: 7.8782 ± 0.0019 Å
• b: 10.747 ± 0.003 Å
• c: 35.997 ± 0.008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3047.8 ± 1.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296.15 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.078
• Residual factor for significantly intense reflections: 0.0565
• Weighted residual factors for significantly intense reflections: 0.1332
• Weighted residual factors for all reflections included in the refinement: 0.1412
• 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: No
• Has Fobs: No