Information card for entry 7133162

Structure parameters

• Formula: C12 H18 N2 O4
• Calculated formula: C12 H18 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: 23.2511 ± 0.0005 Å
• b: 6.0802 ± 0.0007 Å
• c: 18.4786 ± 0.0009 Å
• α: 90°
• β: 97.79 ± 0.003°
• γ: 90°
• Cell volume: 2588.2 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0434
• Residual factor for significantly intense reflections: 0.0392
• Weighted residual factors for significantly intense reflections: 0.1039
• Weighted residual factors for all reflections included in the refinement: 0.107
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No