Information card for entry 1515573

Structure parameters

• Formula: C19 H16 N2 O3
• Calculated formula: C19 H16 N2 O3
• SMILES: n1(c(=O)c(NC(=O)C)c(c2ccccc12)C(=O)c1ccccc1)C
• Title of publication: Ruthenium-catalyzed intramolecular carbocyclization of alkynes with an sp3 carbon involving an oxidative deprotonation process
• Authors of publication: Tang, Bo-Xiao; Song, Ren-Jie; Wu, Cui-Yan; Wang, Zhi-Qiang; Liu, Yu; Huang, Xiao-Cheng; Xie, Ye-Xiang; Li, Jin-Heng
• Journal of publication: Chemical Science
• Year of publication: 2011
• Journal volume: 2
• Journal issue: 11
• Pages of publication: 2131
• a: 10.4908 ± 0.0014 Å
• b: 17.614 ± 0.002 Å
• c: 9.1784 ± 0.0012 Å
• α: 90°
• β: 106.541 ± 0.002°
• γ: 90°
• Cell volume: 1625.8 ± 0.4 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: 0.0706
• Residual factor for significantly intense reflections: 0.0524
• Weighted residual factors for significantly intense reflections: 0.1339
• Weighted residual factors for all reflections included in the refinement: 0.1441
• Goodness-of-fit parameter for all reflections included in the refinement: 0.984
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No