Information card for entry 4111738

Structure parameters

• Formula: C13 H18 O4
• Calculated formula: C13 H18 O4
• Title of publication: Green Chemistry Strategies Using Crystal-to-Crystal Photoreactions: Stereoselective Synthesis and Decarbonylation of trans-α,α'-Dialkenoylcyclohexanones
• Authors of publication: Christopher J. Mortko; Miguel A. Garcia-Garibay
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2005
• Journal volume: 127
• Pages of publication: 7994 - 7995
• a: 10.1079 ± 0.0016 Å
• b: 7.5164 ± 0.0011 Å
• c: 16.973 ± 0.003 Å
• α: 90°
• β: 95.996 ± 0.002°
• γ: 90°
• Cell volume: 1282.5 ± 0.4 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.1098
• Residual factor for significantly intense reflections: 0.0983
• Weighted residual factors for significantly intense reflections: 0.2215
• Weighted residual factors for all reflections included in the refinement: 0.2258
• Goodness-of-fit parameter for all reflections included in the refinement: 1.151
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No