Information card for entry 1547716

Structure parameters

• Formula: C15 H18 O4
• Calculated formula: C15 H18 O4
• SMILES: O1C(=O)CC[C@@H]1[C@@H]([C@@H](OC(=O)C)C)c1ccccc1
• 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: 8.574 Å
• b: 8.8 Å
• c: 17.704 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1335.79 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 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: 0.0273
• Residual factor for significantly intense reflections: 0.0257
• Weighted residual factors for significantly intense reflections: 0.0632
• Weighted residual factors for all reflections included in the refinement: 0.0641
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No