Information card for entry 4514062

Structure parameters

• Formula: C18 H17 N O2
• Calculated formula: C18 H17 N O2
• SMILES: c1cc(ccc1)C(=O)CC1(C)c2cc(ccc2C(=O)N1)C
• Title of publication: Ruthenium-Catalyzed Redox-Neutral [4 + 1] Annulation of Benzamides and Propargyl Alcohols via C‒H Bond Activation
• Authors of publication: Wu, Xiaowei; Wang, Bao; Zhou, Shengbin; Zhou, Yu; Liu, Hong
• Journal of publication: ACS Catalysis
• Year of publication: 2017
• Journal volume: 7
• Journal issue: 4
• Pages of publication: 2494
• a: 7.3719 ± 0.0003 Å
• b: 8.0356 ± 0.0003 Å
• c: 12.4786 ± 0.0005 Å
• α: 82.255 ± 0.002°
• β: 78.93 ± 0.002°
• γ: 86.099 ± 0.002°
• Cell volume: 718.16 ± 0.05 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0462
• Residual factor for significantly intense reflections: 0.0416
• Weighted residual factors for significantly intense reflections: 0.1209
• Weighted residual factors for all reflections included in the refinement: 0.1264
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No