Information card for entry 7151895

Structure parameters

• Formula: C17 H20 O4
• Calculated formula: C17 H20 O4
• SMILES: O1C(=O)[C@@]2(C[C@H]1c1cocc1)[C@H]1CCCC[C@H]1C(=O)CC2.O1C(=O)[C@]2(C[C@@H]1c1cocc1)[C@@H]1CCCC[C@@H]1C(=O)CC2
• Title of publication: The clerodane ring system: investigating the viability of a direct Diels‒Alder approach
• Authors of publication: Merritt, Andrew T.; Pouwer, Rebecca H.; Williams, David J.; Williams, Craig M.; Ley, Steven V.
• Journal of publication: Organic & Biomolecular Chemistry
• Year of publication: 2011
• Journal volume: 9
• Journal issue: 13
• Pages of publication: 4745
• a: 6.246 ± 0.002 Å
• b: 10.219 ± 0.003 Å
• c: 12.572 ± 0.005 Å
• α: 110.08 ± 0.03°
• β: 93.86 ± 0.03°
• γ: 95.48 ± 0.03°
• Cell volume: 745.9 ± 0.5 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.0763
• Residual factor for significantly intense reflections: 0.054
• Weighted residual factors for significantly intense reflections: 0.1286
• Weighted residual factors for all reflections included in the refinement: 0.137
• Goodness-of-fit parameter for all reflections included in the refinement: 0.972
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No