Information card for entry 4111393

Structure parameters

• Formula: C17 H18 N2 O2
• Calculated formula: C17 H18 N2 O2
• SMILES: c1c2C(=O)N(Cc2cc(=O)n1CCC)Cc1ccccc1
• Title of publication: Cp*RuCl-Catalyzed [2 + 2 + 2] Cycloadditions of α,ω-Diynes with Electron-Deficient Carbon-Heteroatom Multiple Bonds Leading to Heterocycles
• Authors of publication: Yoshihiko Yamamoto; Keisuke Kinpara; Tomoaki Saigoku; Hideyuki Takagishi; Satoshi Okuda; Hisao Nishiyama; Kenji Itoh
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2005
• Journal volume: 127
• Pages of publication: 605 - 613
• a: 5.5895 ± 0.0006 Å
• b: 11.4355 ± 0.0011 Å
• c: 12.0083 ± 0.0012 Å
• α: 72.662 ± 0.002°
• β: 85.015 ± 0.002°
• γ: 83.838 ± 0.002°
• Cell volume: 727.23 ± 0.13 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 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: 0.0718
• Residual factor for significantly intense reflections: 0.0653
• Weighted residual factors for significantly intense reflections: 0.1894
• Weighted residual factors for all reflections included in the refinement: 0.1984
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No