Information card for entry 7153278

Structure parameters

• Formula: C14 H18 O3
• Calculated formula: C14 H18 O3
• SMILES: O=C1CC[C@@]23C=C[C@@H]([C@@H]4OC(O[C@H]24)(C)C)C[C@H]13
• Title of publication: Chemoenzymatic and enantiodivergent routes to 1,2-ring-fused bicyclo[2.2.2]octane and related tricyclic frameworks.
• Authors of publication: Austin, Kerrie A. B.; Elsworth, Jon D.; Banwell, Martin G.; Willis, Anthony C.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2010
• Journal volume: 8
• Journal issue: 4
• Pages of publication: 751 - 754
• a: 6.205 ± 0.0001 Å
• b: 11.5001 ± 0.0003 Å
• c: 17.0648 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1217.71 ± 0.05 ų
• Cell temperature: 200 K
• Ambient diffraction temperature: 200 K
• Number of distinct elements: 3
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0398
• Residual factor for significantly intense reflections: 0.0286
• Weighted residual factors for all reflections: 0.0389
• Weighted residual factors for significantly intense reflections: 0.0331
• Weighted residual factors for all reflections included in the refinement: 0.0331
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1573
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No