Information card for entry 7133163

Structure parameters

• Formula: C18 H22 N2 O4
• Calculated formula: C18 H22 N2 O4
• Title of publication: Dearomative Pyrrole (3 + 2) Reaction with Geminal Bromonitroalkane: Synthesis of 2,3-Dihydropyrroles
• Authors of publication: Shi, Lin; Liu, Lidong; Lei, Xingyu; Wang, Yihan; Fang, Ye-Guang; Jiao, Peng
• Journal of publication: Chemical Communications
• Year of publication: 2024
• a: 9.5021 ± 0.0008 Å
• b: 9.6751 ± 0.0005 Å
• c: 10.0293 ± 0.0009 Å
• α: 77.914 ± 0.006°
• β: 71.586 ± 0.008°
• γ: 89.936 ± 0.006°
• Cell volume: 853.33 ± 0.12 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0581
• Residual factor for significantly intense reflections: 0.0439
• Weighted residual factors for significantly intense reflections: 0.1074
• Weighted residual factors for all reflections included in the refinement: 0.1147
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No