Information card for entry 1507156

Structure parameters

• Formula: C11 H12 O3
• Calculated formula: C11 H12 O3
• SMILES: [C@@H]12[C@H]([C@H]3C(=O)O[C@@H]1[C@@H]1[C@H]3C=C[C@@H]1O2)C
• Title of publication: Asymmetric synthesis of the oxygenated polycyclic system of (+)-harringtonolide.
• Authors of publication: Abdelkafi, Hajer; Herson, Patrick; Nay, Bastien
• Journal of publication: Organic letters
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 5
• Pages of publication: 1270 - 1273
• a: 6.2522 ± 0.0005 Å
• b: 7.9375 ± 0.0006 Å
• c: 18.4228 ± 0.0016 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 914.27 ± 0.13 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 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: 0.0551
• Residual factor for significantly intense reflections: 0.0524
• Weighted residual factors for all reflections: 0.1316
• Weighted residual factors for significantly intense reflections: 0.129
• Weighted residual factors for all reflections included in the refinement: 0.1314
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9096
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No