Information card for entry 4036006

Structure parameters

• Formula: C9 H10 N2 O5
• Calculated formula: C9 H10 N2 O5
• SMILES: c1(c(cc(cc1)OC)N(=O)=O)NC(=O)OC
• Title of publication: Acylamino-Directed Specific Sequential Difunctionalizations of Anilides via Metal-Free Relay Reactions for p-Oxygen and o-Nitrogen Incorporation.
• Authors of publication: Wan, Yameng; Zhang, Zhiguo; Ma, Nana; Bi, Jingjing; Zhang, Guisheng
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• Journal volume: 84
• Journal issue: 2
• Pages of publication: 780 - 791
• a: 3.8905 ± 0.0005 Å
• b: 20.385 ± 0.002 Å
• c: 12.7499 ± 0.0011 Å
• α: 90°
• β: 90.055 ± 0.009°
• γ: 90°
• Cell volume: 1011.17 ± 0.19 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0895
• Residual factor for significantly intense reflections: 0.0575
• Weighted residual factors for significantly intense reflections: 0.1401
• Weighted residual factors for all reflections included in the refinement: 0.1687
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No