Information card for entry 7130418

Structure parameters

• Formula: C16 H13 N O2
• Calculated formula: C16 H13 N O2
• Title of publication: Synthesis of 1,4-benzoxazines via Y(OTf)3-catalyzed ring opening/annulation cascade reaction of benzoxazoles with propargylic alcohols
• Authors of publication: Qi, Hongbo; Zhao, Yupeng; Li, Wencong; Chen, Shufeng
• Journal of publication: Chemical Communications
• Year of publication: 2022
• a: 18.0493 ± 0.001 Å
• b: 8.6789 ± 0.0006 Å
• c: 16.1121 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2523.9 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0935
• Residual factor for significantly intense reflections: 0.072
• Weighted residual factors for significantly intense reflections: 0.1479
• Weighted residual factors for all reflections included in the refinement: 0.1564
• Goodness-of-fit parameter for all reflections included in the refinement: 1.164
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No