Information card for entry 7230887

Structure parameters

• Formula: C18 H21 N O6
• Calculated formula: C18 H21 N O6
• Title of publication: Transformation of lignin model compounds to N-substituted aromatics via Beckmann rearrangement
• Authors of publication: Wang, Yinling; Du, Yiman; He, Jianghua; Zhang, Yuetao
• Journal of publication: Green Chemistry
• Year of publication: 2018
• Journal volume: 20
• Journal issue: 14
• Pages of publication: 3318
• a: 8.9121 ± 0.0004 Å
• b: 10.6028 ± 0.0006 Å
• c: 10.607 ± 0.0006 Å
• α: 107.362 ± 0.002°
• β: 95.433 ± 0.002°
• γ: 110.176 ± 0.002°
• Cell volume: 875.81 ± 0.08 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0617
• Residual factor for significantly intense reflections: 0.0476
• Weighted residual factors for significantly intense reflections: 0.1139
• Weighted residual factors for all reflections included in the refinement: 0.1232
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No