Information card for entry 4103045

Structure parameters

• Formula: C14 H16 O3
• Calculated formula: C14 H16 O3
• SMILES: [C@@H]1(c2ccccc2[C@@H]2C[C@@H](C=C1O2)OCC)O.[C@H]1(c2ccccc2[C@H]2C[C@H](C=C1O2)OCC)O
• Title of publication: Gold-Catalyzed Stereoselective Synthesis of 9-Oxabicyclo[3.3.1]nona-4,7-dienes from Diverse 1-Oxo-4-oxy-5-ynes: A Viable Formal [4 + 2] Cycloaddition on an s-trans-Heterodiene Framework
• Authors of publication: Tse-Min Teng; Arindam Das; Deepak B. Huple; Rai-Shung Liu
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2010
• Journal volume: 132
• Pages of publication: 12565 - 12567
• a: 23.8726 ± 0.0016 Å
• b: 5.0504 ± 0.0003 Å
• c: 21.1244 ± 0.0014 Å
• α: 90°
• β: 107.107 ± 0.002°
• γ: 90°
• Cell volume: 2434.2 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 3
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0851
• Residual factor for significantly intense reflections: 0.0445
• Weighted residual factors for significantly intense reflections: 0.1189
• Weighted residual factors for all reflections included in the refinement: 0.153
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No