Information card for entry 4111737

Structure parameters

• Formula: C14 H18 O5
• Calculated formula: C14 H18 O5
• SMILES: O=C1[C@@](CCC[C@]1(C)/C=C/C(=O)O)(C)/C=C/C(=O)O.O=C1[C@](CCC[C@@]1(C)/C=C/C(=O)O)(C)/C=C/C(=O)O
• 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: 25.083 ± 0.01 Å
• b: 36.373 ± 0.015 Å
• c: 5.759 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5254 ± 4 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 3
• Space group number: 43
• Hermann-Mauguin space group symbol: F d d 2
• Hall space group symbol: F 2 -2d
• Residual factor for all reflections: 0.0374
• Residual factor for significantly intense reflections: 0.0312
• Weighted residual factors for significantly intense reflections: 0.0752
• Weighted residual factors for all reflections included in the refinement: 0.0777
• Goodness-of-fit parameter for all reflections included in the refinement: 1.088
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No