Information card for entry 7159119

Structure parameters

• Formula: C14 H15 N3 O3
• Calculated formula: C14 H15 N3 O2.994
• Title of publication: NHC-catalyzed [3 + 3] cycloaddition of α-bromoenals with nitroketene aminals or nitroketene <i>N</i>,<i>S</i>-acetals: synthesis of nitro-containing dihydropyridin-2-ones.
• Authors of publication: Li, Yarui; Huang, Xiaoxia; Peng, Shiyong; Wang, Jian; Lang, Ming
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2023
• Journal volume: 21
• Journal issue: 7
• Pages of publication: 1399 - 1403
• a: 6.2441 ± 0.0003 Å
• b: 25.3839 ± 0.0008 Å
• c: 8.4223 ± 0.0003 Å
• α: 90°
• β: 101.995 ± 0.004°
• γ: 90°
• Cell volume: 1305.78 ± 0.09 ų
• Cell temperature: 298.37 ± 0.1 K
• Ambient diffraction temperature: 298.37 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0688
• Residual factor for significantly intense reflections: 0.061
• Weighted residual factors for significantly intense reflections: 0.1816
• Weighted residual factors for all reflections included in the refinement: 0.1895
• Goodness-of-fit parameter for all reflections included in the refinement: 1.099
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No