Information card for entry 1501938

Structure parameters

• Formula: C24 H28 O6
• Calculated formula: C24 H28 O6
• SMILES: O=C1[C@]2(O[C@H]([C@]3(O[C@@]4(CC3=O)CCC[C@@H]24)C(=O)OCC)c2ccccc2)CCCC1.O=C1[C@@]2(O[C@@H]([C@@]3(O[C@]4(CC3=O)CCC[C@H]24)C(=O)OCC)c2ccccc2)CCCC1
• 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: 12.6475 ± 0.0005 Å
• b: 11.3248 ± 0.0004 Å
• c: 14.4129 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2064.37 ± 0.13 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 3
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0359
• Residual factor for significantly intense reflections: 0.0353
• Weighted residual factors for significantly intense reflections: 0.0994
• Weighted residual factors for all reflections included in the refinement: 0.1002
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No