Information card for entry 1501936

Structure parameters

• Formula: C21 H26 O4
• Calculated formula: C21 H26 O4
• SMILES: O1[C@]23CCC[C@H]3[C@]34O[C@@H](O[C@@]3([C@@H]1[C@H](O)C2)CCCC4)c1ccccc1.O1[C@@]23CCC[C@@H]3[C@@]34O[C@H](O[C@]3([C@H]1[C@@H](O)C2)CCCC4)c1ccccc1
• Title of publication: Expedient route to the tigliane-daphnane skeleton via oxonium ylide [1,2]-shift.
• Authors of publication: Stewart, Craig; McDonald, Robert; West, F. G.
• Journal of publication: Organic letters
• Year of publication: 2011
• Journal volume: 13
• Journal issue: 4
• Pages of publication: 720 - 723
• a: 8.2302 ± 0.0003 Å
• b: 8.2837 ± 0.0003 Å
• c: 13.1837 ± 0.0004 Å
• α: 79.9846 ± 0.0004°
• β: 82.2194 ± 0.0004°
• γ: 77.7988 ± 0.0004°
• Cell volume: 860.57 ± 0.05 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0447
• Residual factor for significantly intense reflections: 0.0418
• Weighted residual factors for significantly intense reflections: 0.1105
• Weighted residual factors for all reflections included in the refinement: 0.1138
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No