Information card for entry 7107086

Structure parameters

• Formula: C9 H7 N O5
• Calculated formula: C9 H7 N O5
• SMILES: c1(ccc(cc1)C(=O)COC=O)N(=O)=O
• Title of publication: Sustainable Byproduct Catalyzed Domino Strategy: Facile Synthesis of a-formyloxy and Acetoxy Ketones via Iodination/Nucleophilic Substitution/Hydrolyzation/Oxidation Sequences
• Authors of publication: Yan-Ping Zhu; Qing-He Gao; Mi Lian; Jing-Jing Yuan; Mei-Cai Liu; Qin Zhao; Yan Yang; An-Xin Wu
• Journal of publication: Chem.Commun.
• Year of publication: 2011
• Journal volume: 47
• Pages of publication: 12700
• a: 9.679 ± 0.001 Å
• b: 15.1737 ± 0.0015 Å
• c: 6.3703 ± 0.0006 Å
• α: 90°
• β: 97.759 ± 0.002°
• γ: 90°
• Cell volume: 927.02 ± 0.16 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.061
• Residual factor for significantly intense reflections: 0.0539
• Weighted residual factors for significantly intense reflections: 0.1575
• Weighted residual factors for all reflections included in the refinement: 0.1656
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No