Information card for entry 7157719

Structure parameters

• Formula: C18 H18 N2 O3
• Calculated formula: C18 H18 N2 O3
• SMILES: O=C(NOC)C(ON=C1c2c(cccc2)c2ccccc12)(C)C
• Title of publication: Synthesis of α-aminooxy amides through [3 + 3] cycloaddition and Sc(OTf)₃-catalyzed double C-N bond cleavage in a one-pot reaction.
• Authors of publication: Luo, Yan; Chen, Chun-Hua; Zhu, Fan; Mo, Dong-Liang
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2020
• Journal volume: 18
• Journal issue: 40
• Pages of publication: 8209 - 8218
• a: 15.014 ± 0.002 Å
• b: 10.0228 ± 0.0011 Å
• c: 21.573 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3246.4 ± 0.9 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: 0.2084
• Residual factor for significantly intense reflections: 0.0871
• Weighted residual factors for significantly intense reflections: 0.2286
• Weighted residual factors for all reflections included in the refinement: 0.3103
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No