Information card for entry 4125751

Structure parameters

• Formula: C18 H19 N3 O4
• Calculated formula: C17.992 H19 N3 O4
• Title of publication: Selective Aryne Formation via Grob Fragmentation from the [2+2] Cycloadducts of 3-Triflyloxyarynes.
• Authors of publication: Shi, Jiarong; Xu, Hai; Qiu, Dachuan; He, Jia; Li, Yang
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2017
• Journal volume: 139
• Journal issue: 2
• Pages of publication: 623 - 626
• a: 10.736 ± 0.0003 Å
• b: 7.55 ± 0.0003 Å
• c: 20.7875 ± 0.0007 Å
• α: 90°
• β: 93.636 ± 0.003°
• γ: 90°
• Cell volume: 1681.58 ± 0.1 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0548
• Residual factor for significantly intense reflections: 0.0448
• Weighted residual factors for significantly intense reflections: 0.0962
• Weighted residual factors for all reflections included in the refinement: 0.1045
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No