Information card for entry 1512179

Structure parameters

• Formula: C16 H15 N O6
• Calculated formula: C16 H15 N O6
• SMILES: N(=O)(=O)c1ccc(C2=CC=CC2(CC(=O)OC)C(=O)OC)cc1
• Title of publication: Iron-Catalyzed Three-Component Reaction: Multiple C‒C Bond Cleavages and Reorganizations
• Authors of publication: Wang, Peng; Liao, Saihu; Zhu, Jian-Bo; Tang, Yong
• Journal of publication: Organic Letters
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 14
• Pages of publication: 3606
• a: 13.5543 ± 0.0013 Å
• b: 12.686 ± 0.0012 Å
• c: 8.9203 ± 0.0009 Å
• α: 90°
• β: 96.517 ± 0.002°
• γ: 90°
• Cell volume: 1523.9 ± 0.3 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: 0.0542
• Residual factor for significantly intense reflections: 0.0438
• Weighted residual factors for significantly intense reflections: 0.1172
• Weighted residual factors for all reflections included in the refinement: 0.126
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No