Information card for entry 1555954

Structure parameters

• Formula: C13 H13 N O
• Calculated formula: C13 H13 N O
• SMILES: C(=O)(c1c(cc(C)[nH]1)C)c1ccccc1
• Title of publication: Synthesis of Multifunctionalized 2-Carbonylpyrrole by Rhodium-Catalyzed Transannulation of 1-Sulfonyl-1,2,3-triazole with β-Diketone.
• Authors of publication: Cheng, Wanli; Tang, Yanhua; Xu, Ze-Feng; Li, Chuan-Ying
• Journal of publication: Organic letters
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 23
• Pages of publication: 6168 - 6171
• a: 13.4161 ± 0.0015 Å
• b: 5.5776 ± 0.0005 Å
• c: 15.6055 ± 0.0014 Å
• α: 90°
• β: 106.023 ± 0.003°
• γ: 90°
• Cell volume: 1122.39 ± 0.19 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 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: 0.0847
• Residual factor for significantly intense reflections: 0.05
• Weighted residual factors for significantly intense reflections: 0.1194
• Weighted residual factors for all reflections included in the refinement: 0.1538
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No