Information card for entry 4022822

Structure parameters

• Formula: C14 H16 O3
• Calculated formula: C14 H16 O3
• SMILES: c1(c2[C@@]3(C=C[C@H](c2c(cc1)OC)CC3)OC)O.c1(c2[C@]3(C=C[C@@H](c2c(cc1)OC)CC3)OC)O
• 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: 10.348 ± 0.003 Å
• b: 7.9547 ± 0.0018 Å
• c: 14.484 ± 0.004 Å
• α: 90°
• β: 100.102 ± 0.005°
• γ: 90°
• Cell volume: 1173.8 ± 0.5 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1639
• Residual factor for significantly intense reflections: 0.0526
• Weighted residual factors for significantly intense reflections: 0.0992
• Weighted residual factors for all reflections included in the refinement: 0.1166
• Goodness-of-fit parameter for all reflections included in the refinement: 0.732
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No