Information card for entry 4111392

Structure parameters

• Formula: C15 H11 N O3
• Calculated formula: C15 H11 N O3
• SMILES: c1c2C(=O)c3ccccc3c2cc(C(=O)OCC)n1
• 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: 9.9267 ± 0.0008 Å
• b: 6.2157 ± 0.0005 Å
• c: 19.2178 ± 0.0015 Å
• α: 90°
• β: 94.75 ± 0.001°
• γ: 90°
• Cell volume: 1181.69 ± 0.16 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0592
• Residual factor for significantly intense reflections: 0.0535
• Weighted residual factors for significantly intense reflections: 0.1557
• Weighted residual factors for all reflections included in the refinement: 0.1687
• Goodness-of-fit parameter for all reflections included in the refinement: 0.643
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No