Information card for entry 4111365

Structure parameters

• Formula: C12 H16 O2
• Calculated formula: C12 H16 O2
• SMILES: C1(=O)C2(C(CC1)C1(C(=O)CCC21)C)C
• Title of publication: Origins of Selectivity for the [2+2] Cycloaddition of α,β-unsaturated Ketones within a Porous Self-assembled Organic Framework
• Authors of publication: Jun Yang; Mahender B. Dewal; Salvatore Profeta; Mark D. Smith; Youyong Li; Linda S. Shimizu
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2008
• Journal volume: 130
• Pages of publication: 612 - 621
• a: 7.0223 ± 0.0007 Å
• b: 6.4259 ± 0.0007 Å
• c: 10.9846 ± 0.0011 Å
• α: 90°
• β: 99.693 ± 0.002°
• γ: 90°
• Cell volume: 488.6 ± 0.09 ų
• Cell temperature: 150 ± 1 K
• Ambient diffraction temperature: 150 ± 1 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: 0.0431
• Residual factor for significantly intense reflections: 0.04
• Weighted residual factors for significantly intense reflections: 0.1037
• Weighted residual factors for all reflections included in the refinement: 0.1068
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No