Information card for entry 1547711

Structure parameters

• Formula: C16 H22 O3
• Calculated formula: C16 H22 O3
• SMILES: O=C1O[C@H]([C@H](C1)C)[C@@H]([C@@H](O)[C@@H](c1ccccc1)C)C
• Title of publication: Stereoselective one-pot synthesis of polypropionates
• Authors of publication: Guo-Ming Ho; Medel Manuel L. Zulueta; Shang-Cheng Hung
• Journal of publication: Nature Cummunications
• Year of publication: 2017
• Journal volume: 8
• Pages of publication: 679
• a: 7.0558 ± 0.0002 Å
• b: 11.7298 ± 0.0003 Å
• c: 17.7125 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1465.94 ± 0.07 ų
• Cell temperature: 100 ± 0.2 K
• Ambient diffraction temperature: 100 ± 0.2 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: 0.0331
• Residual factor for significantly intense reflections: 0.0298
• Weighted residual factors for significantly intense reflections: 0.0729
• Weighted residual factors for all reflections included in the refinement: 0.0755
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No