Information card for entry 4022823

Structure parameters

• Formula: C16 H18 O4
• Calculated formula: C16 H18 O4
• SMILES: c1c(OC(=O)C)c2c(c(c1)OC(=O)C)C1CCC2CC1
• Title of publication: Manifestations of the Alder-Rickert Reaction in the Structures of Bicyclo[2.2.2]octadiene and Bicyclo[2.2.2]octene Derivatives
• Authors of publication: Yit Wooi Goh; Stephen M. Danczak; Tang Kuan Lim; Jonathan M. White
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2007
• Journal volume: 72
• Pages of publication: 2929 - 2935
• a: 8.2293 ± 0.0009 Å
• b: 17.9162 ± 0.0019 Å
• c: 9.5373 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1406.2 ± 0.3 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 62
• Hermann-Mauguin space group symbol: P n m a
• Hall space group symbol: -P 2ac 2n
• Residual factor for all reflections: 0.0404
• Residual factor for significantly intense reflections: 0.0359
• Weighted residual factors for significantly intense reflections: 0.1015
• Weighted residual factors for all reflections included in the refinement: 0.1043
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No