Information card for entry 7158264

Structure parameters

• Formula: C9 H14 Br N O3
• Calculated formula: C9 H14 Br N O3
• Title of publication: Solvent-controlled two-step one-pot syntheses of α-X (X = Br or Cl) enamino ketones/esters and 3-(2,5-dioxopyrrolidin-1-yl)acrylate by using terminal carbonyl alkynes.
• Authors of publication: Chen, Xiao Yun; Yuan, Shuxia; Chen, Yan; Sun, Chenyang; Tang, Yaonan; Chen, Guang; Zhu, Baocheng; Chen, Kaiwei; Zheng, Shaojun; Cheng, Xiaofang
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2021
• Journal volume: 19
• Journal issue: 36
• Pages of publication: 7914 - 7919
• a: 4.5418 ± 0.0003 Å
• b: 10.9707 ± 0.0007 Å
• c: 11.8989 ± 0.0006 Å
• α: 109.638 ± 0.004°
• β: 92.037 ± 0.004°
• γ: 101.081 ± 0.005°
• Cell volume: 544.76 ± 0.06 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0451
• Residual factor for significantly intense reflections: 0.0355
• Weighted residual factors for significantly intense reflections: 0.0907
• Weighted residual factors for all reflections included in the refinement: 0.0953
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No