Information card for entry 7113821

Structure parameters

• Formula: C11 H13 N O
• Calculated formula: C11 H13 N O
• SMILES: O=C1[C@@]2([C@H](CCC1)CCC2=C)C#N.O=C1[C@]2([C@@H](CCC1)CCC2=C)C#N
• Title of publication: Palladium(II) acetate mediated oxidative cyclization of ω-unsaturated α-cyano ketones. A facile methylenecyclopentane annulation process
• Authors of publication: Kung, Liang-Rern; Tu, Che-Hao; Shia, Kak-Shan; Liu, Hsing-Jang
• Journal of publication: Chemical Communications (Cambridge, United Kingdom)
• Year of publication: 2003
• Journal issue: 19
• Pages of publication: 2490 - 2491
• a: 7.041 ± 0.0008 Å
• b: 11.3049 ± 0.0014 Å
• c: 12.3768 ± 0.0014 Å
• α: 90°
• β: 100.859 ± 0.002°
• γ: 90°
• Cell volume: 967.5 ± 0.2 ų
• Cell temperature: 290 ± 2 K
• Ambient diffraction temperature: 290 ± 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: 0.1788
• Residual factor for significantly intense reflections: 0.1209
• Weighted residual factors for significantly intense reflections: 0.2372
• Weighted residual factors for all reflections included in the refinement: 0.2633
• Goodness-of-fit parameter for all reflections included in the refinement: 1.213
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Duplicate of: 7104813
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No