Information card for entry 7154246

Structure parameters

• Formula: C15 H22 O3
• Calculated formula: C15 H22 O3
• SMILES: [C@]12(O)CCCC[C@H]1CCCC2=C=CC(=O)OCC.[C@@]12(O)CCCC[C@@H]1CCCC2=C=CC(=O)OCC
• Title of publication: In situ intramolecular catalytic 1,2-addition of allenoates to cyclic ketones towards polycyclic allenoates.
• Authors of publication: Heinrich, Clément F; Miesch, Michel; Miesch, Laurence
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2015
• Journal volume: 13
• Journal issue: 7
• Pages of publication: 2153 - 2156
• a: 7.8484 ± 0.0002 Å
• b: 19.3484 ± 0.0004 Å
• c: 17.9841 ± 0.0004 Å
• α: 90°
• β: 93.426 ± 0.001°
• γ: 90°
• Cell volume: 2726.08 ± 0.11 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0873
• Residual factor for significantly intense reflections: 0.0598
• Weighted residual factors for significantly intense reflections: 0.1616
• Weighted residual factors for all reflections included in the refinement: 0.1829
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No