Information card for entry 7151776

Structure parameters

• Formula: C16 H22 O4
• Calculated formula: C16 H22 O4
• SMILES: O([C@@H]1[C@@H]2[C@H]3C(=C(C1)C)CCCC[C@@H]3OC(=O)C2)C(=O)C
• Title of publication: Stereoselective rearrangement of guaianolides to tricyclic δ-valerolactones.
• Authors of publication: Schanderl, Martin; Jeong, Won Boo; Schwarz, Michael; Reiser, Oliver
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2011
• Journal volume: 9
• Journal issue: 7
• Pages of publication: 2543 - 2547
• a: 17.9518 ± 0.0003 Å
• b: 8.62335 ± 0.00015 Å
• c: 9.25071 ± 0.00015 Å
• α: 90°
• β: 96.1609 ± 0.0015°
• γ: 90°
• Cell volume: 1423.78 ± 0.04 ų
• Cell temperature: 123 K
• Ambient diffraction temperature: 123 K
• Number of distinct elements: 3
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0298
• Residual factor for significantly intense reflections: 0.0293
• Weighted residual factors for significantly intense reflections: 0.0815
• Weighted residual factors for all reflections included in the refinement: 0.0819
• Goodness-of-fit parameter for all reflections included in the refinement: 1.078
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No