Information card for entry 4026402

Structure parameters

• Formula: C15 H20 O4
• Calculated formula: C15 H20 O4
• SMILES: O(C(=O)[C@H]1O[C@@H]1[C@@H](O)Cc1ccccc1)C(C)(C)C.O(C(=O)[C@@H]1O[C@H]1[C@H](O)Cc1ccccc1)C(C)(C)C
• Title of publication: Highly Stereocontrolled and Regiocontrolled Syntheses of 2,3,4-Trisubstituted Alkanoates and Lactones
• Authors of publication: Christopher P. Hencken; Douglas T. Genna; Maxime A. Siegler; Gary H. Posner
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2011
• Journal volume: 76
• Pages of publication: 5149 - 5155
• a: 5.9601 ± 0.0003 Å
• b: 9.2461 ± 0.0004 Å
• c: 12.9839 ± 0.0005 Å
• α: 78.931 ± 0.004°
• β: 84.067 ± 0.003°
• γ: 88.465 ± 0.003°
• Cell volume: 698.42 ± 0.05 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0596
• Residual factor for significantly intense reflections: 0.0395
• Weighted residual factors for significantly intense reflections: 0.0903
• Weighted residual factors for all reflections included in the refinement: 0.0967
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No