Information card for entry 4128515

Structure parameters

• Formula: C11 H11 N O
• Calculated formula: C11 H11 N O
• SMILES: O=C1N[C@H]2c3c(cccc3)C[C@H]2C1
• Title of publication: Ruthenium(II)-Catalyzed Enantioselective γ-Lactams Formation by Intramolecular C-H Amidation of 1,4,2-Dioxazol-5-ones.
• Authors of publication: Xing, Qi; Chan, Chun-Ming; Yeung, Yiu-Wai; Yu, Wing-Yiu
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2019
• Journal volume: 141
• Journal issue: 9
• Pages of publication: 3849 - 3853
• a: 5.41264 ± 0.00014 Å
• b: 5.942 ± 0.00014 Å
• c: 26.9046 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 865.3 ± 0.04 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 4
• 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: 0.036
• Residual factor for significantly intense reflections: 0.0358
• Weighted residual factors for significantly intense reflections: 0.0928
• Weighted residual factors for all reflections included in the refinement: 0.093
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No