Information card for entry 7131178

Structure parameters

• Formula: C27 H25 N3 O4 S
• Calculated formula: C27 H25 N3 O4 S
• Title of publication: Palladium-catalyzed asymmetric [4+2] annulation of vinyl benzoxazinanones with pyrazolone 4,5-diones to access spirobenzoxazine frameworks.
• Authors of publication: Chen, Ben-Hong; Liu, Shuai-Jiang; Zhao, Qian; Hou, Qiumeng; Yuan, Jia-Li; Zhan, Gu; Yang, Qian-Qian; Huang, Wei
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2023
• Journal volume: 59
• Journal issue: 9
• Pages of publication: 1233 - 1236
• a: 8.0617 ± 0.0004 Å
• b: 10.9968 ± 0.0005 Å
• c: 27.6122 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2447.9 ± 0.2 ų
• Cell temperature: 293.15 K
• Ambient diffraction temperature: 293.15 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: 0.0468
• Residual factor for significantly intense reflections: 0.0401
• Weighted residual factors for significantly intense reflections: 0.0926
• Weighted residual factors for all reflections included in the refinement: 0.0983
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No