Information card for entry 1503211

Structure parameters

• Formula: C26 H32 O5
• Calculated formula: C26 H32 O5
• SMILES: O=C1O[C@]23[C@H](OC)[C@@H]1C=CC(=O)C(=CCCC=CC(=C[C@@]3(C=C([C@@H](C2)C)C)C)C)CO.O=C1O[C@@]23[C@@H](OC)[C@H]1C=CC(=O)C(=CCCC=CC(=C[C@]3(C=C([C@H](C2)C)C)C)C)CO
• Title of publication: Convergent route to the spirohexenolide macrocycle.
• Authors of publication: Jones, Brian D.; La Clair, James J.; Moore, Curtis E.; Rheingold, Arnold L.; Burkart, Michael D.
• Journal of publication: Organic letters
• Year of publication: 2010
• Journal volume: 12
• Journal issue: 20
• Pages of publication: 4516 - 4519
• a: 20.834 ± 0.005 Å
• b: 12.224 ± 0.003 Å
• c: 8.784 ± 0.002 Å
• α: 90°
• β: 93.811 ± 0.004°
• γ: 90°
• Cell volume: 2232.1 ± 0.9 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1306
• Residual factor for significantly intense reflections: 0.058
• Weighted residual factors for significantly intense reflections: 0.1119
• Weighted residual factors for all reflections included in the refinement: 0.1378
• Goodness-of-fit parameter for all reflections included in the refinement: 1.011
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No