Information card for entry 1543798

Structure parameters

• Formula: C14 H20 O3
• Calculated formula: C14 H20 O3
• SMILES: C1C[C@H]2[C@H](CC[C@@H]3[C@H]([C@]42[C@]1(C)O4)OC(=O)C3)C
• Title of publication: Enantioselective Synthesis of Guaianolides in the Osmitopsin Family by Domino Metathesis.
• Authors of publication: Barthel, André; Kaden, Felix; Jäger, Anne; Metz, Peter
• Journal of publication: Organic letters
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 13
• Pages of publication: 3298 - 3301
• a: 10.523 ± 0.001 Å
• b: 9.378 ± 0.001 Å
• c: 12.89 ± 0.001 Å
• α: 90°
• β: 91.59 ± 0.01°
• γ: 90°
• Cell volume: 1271.6 ± 0.2 ų
• Cell temperature: 198 ± 2 K
• Ambient diffraction temperature: 198 ± 2 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: 0.0934
• Residual factor for significantly intense reflections: 0.0549
• Weighted residual factors for significantly intense reflections: 0.0933
• Weighted residual factors for all reflections included in the refinement: 0.1044
• Goodness-of-fit parameter for all reflections included in the refinement: 1.226
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No