Information card for entry 4037527

Structure parameters

• Formula: C16 H13 N O4
• Calculated formula: C16 H13 N O4
• SMILES: o1cccc1C(=O)C(=C\C1(N(=O)=O)CC1)\c1ccccc1
• Title of publication: Strain-Promoted Nitration of 3-Cyclopropylideneprop-2-en-1-ones and the Application for the Synthesis of Pyrroles.
• Authors of publication: Miao, Maozhong; Luo, Yi; Xu, Huaping; Jin, Mengchao; Chen, Zhengkai; Xu, Jianfeng; Ren, Hongjun
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2017
• Journal volume: 82
• Journal issue: 23
• Pages of publication: 12224 - 12237
• a: 11.2067 ± 0.001 Å
• b: 9.8995 ± 0.0007 Å
• c: 12.7175 ± 0.0008 Å
• α: 90°
• β: 92.537 ± 0.007°
• γ: 90°
• Cell volume: 1409.51 ± 0.18 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293.15 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0708
• Residual factor for significantly intense reflections: 0.0456
• Weighted residual factors for significantly intense reflections: 0.0986
• Weighted residual factors for all reflections included in the refinement: 0.1162
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No