Information card for entry 7129890

Structure parameters

• Chemical name: (R)-methyl 3-(naphthalen-2-yl)-3-((2S,3S)-2-nitro-2,3-dihydrobenzofuran-3-yl) propanoate
• Formula: C22 H19 N O5
• Calculated formula: C22 H19 N O5
• Title of publication: Dearomative Michael addition involving enals and 2-nitrobenzofurans realized under NHC-catalysis
• Authors of publication: Dyguda, Mateusz; Skrzynska, Anna; Sieroń, Lesław; Albrecht, Łukasz
• Journal of publication: Chemical Communications
• Year of publication: 2022
• a: 8.6297 ± 0.0001 Å
• b: 10.2148 ± 0.0001 Å
• c: 20.5342 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1810.1 ± 0.04 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.0294
• Residual factor for significantly intense reflections: 0.0291
• Weighted residual factors for significantly intense reflections: 0.0751
• Weighted residual factors for all reflections included in the refinement: 0.0754
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No