Information card for entry 7246496

Structure parameters

• Formula: C14 H12 Br N O2
• Calculated formula: C14 H12 Br N O2
• Title of publication: Synthesis of renewable isoindolines from bio-based furfurals
• Authors of publication: Xu, Feng; Li, Zao; Zhang, Li-Long; Liu, Shengqi; Li, Hu; Liao, Yuhe; Yang, Song
• Journal of publication: Green Chemistry
• Year of publication: 2023
• Journal volume: 25
• Journal issue: 8
• Pages of publication: 3297 - 3305
• a: 5.4795 ± 0.0004 Å
• b: 11.4206 ± 0.0009 Å
• c: 19.3592 ± 0.0016 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1211.48 ± 0.16 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• 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: 0.0543
• Residual factor for significantly intense reflections: 0.0413
• Weighted residual factors for significantly intense reflections: 0.0881
• Weighted residual factors for all reflections included in the refinement: 0.0922
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No