Information card for entry 4037528

Structure parameters

• Formula: C18 H18 N O2 S
• Calculated formula: C18 H18 N O2 S
• SMILES: s1c(ccc1)c1[nH]c(cc1c1ccccc1)CCOC(=O)C
• 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: 8.1086 ± 0.0008 Å
• b: 9.7037 ± 0.001 Å
• c: 11.3963 ± 0.0012 Å
• α: 108.463 ± 0.01°
• β: 90.621 ± 0.008°
• γ: 108.39 ± 0.009°
• Cell volume: 800.98 ± 0.16 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293.15 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.113
• Residual factor for significantly intense reflections: 0.0817
• Weighted residual factors for significantly intense reflections: 0.2263
• Weighted residual factors for all reflections included in the refinement: 0.2667
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No