Information card for entry 4106459

Structure parameters

• Formula: C15 H18 O2
• Calculated formula: C15 H18 O2
• SMILES: O=c1oc2c(c(c1CCC)CCC)cccc2
• Title of publication: Nickel-Catalyzed Cycloaddition of o-Arylcarboxybenzonitriles and Alkynes via Cleavage of Two Carbon-Carbon σ Bonds
• Authors of publication: Kenichiro Nakai; Takuya Kurahashi; Seijiro Matsubara
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2011
• Journal volume: 133
• Pages of publication: 11066 - 11068
• a: 9.5116 ± 0.0007 Å
• b: 32.412 ± 0.003 Å
• c: 9.5796 ± 0.0007 Å
• α: 90°
• β: 118.619 ± 0.001°
• γ: 90°
• Cell volume: 2592.5 ± 0.4 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 3
• 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: 0.0866
• Residual factor for significantly intense reflections: 0.0698
• Weighted residual factors for significantly intense reflections: 0.1901
• Weighted residual factors for all reflections included in the refinement: 0.2057
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No