Information card for entry 7151775

Structure parameters

• Formula: C16 H22 O4
• Calculated formula: C16 H22 O4
• SMILES: O=C1O[C@H]2[C@H](C1)[C@@H](OC(=O)C)CC(=C1[C@@H]2CCCC1)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: 6.9797 ± 0.0007 Å
• b: 11.9507 ± 0.0009 Å
• c: 17.3512 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1447.3 ± 0.2 ų
• Cell temperature: 297 K
• Ambient diffraction temperature: 297 ± 1 K
• Number of distinct elements: 3
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0515
• Residual factor for significantly intense reflections: 0.0415
• Weighted residual factors for significantly intense reflections: 0.1041
• Weighted residual factors for all reflections included in the refinement: 0.1087
• Goodness-of-fit parameter for all reflections included in the refinement: 0.958
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No