Information card for entry 7151773

Structure parameters

• Formula: C14 H18 O3
• Calculated formula: C14 H18 O3
• SMILES: O1C(=O)C(=C)[C@H]2[C@@H]3[C@@H]1CCCC3=C(C)C[C@@H]2O
• 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: 6.2097 ± 0.0007 Å
• b: 13.1829 ± 0.0014 Å
• c: 15.2549 ± 0.0018 Å
• α: 90°
• β: 90.202 ± 0.014°
• γ: 90°
• Cell volume: 1248.8 ± 0.2 ų
• Cell temperature: 297 K
• Ambient diffraction temperature: 297 ± 1 K
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.1263
• Residual factor for significantly intense reflections: 0.0456
• Weighted residual factors for significantly intense reflections: 0.0793
• Weighted residual factors for all reflections included in the refinement: 0.0969
• Goodness-of-fit parameter for all reflections included in the refinement: 0.781
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No