Information card for entry 1512087

Structure parameters

• Formula: C13 H20 O3
• Calculated formula: C13 H20 O3
• SMILES: [C@@](O)(C)(C(=O)O)[C@@H]1C(=C)[C@H]2C([C@@H](C1)C2)(C)C
• Title of publication: Selective Formation of Adjacent Stereocenters by Allylboration of Ketones under Mild Neutral Conditions
• Authors of publication: Alam, Rauful; Raducan, Mihai,; Eriksson, Lars; Szabó, Kálmán J.
• Journal of publication: Organic Letters
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 10
• Pages of publication: 2546
• a: 6.0852 ± 0.0002 Å
• b: 11.7873 ± 0.0004 Å
• c: 35.4794 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2544.87 ± 0.15 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0547
• Residual factor for significantly intense reflections: 0.0528
• Weighted residual factors for significantly intense reflections: 0.1277
• Weighted residual factors for all reflections included in the refinement: 0.1287
• Goodness-of-fit parameter for all reflections included in the refinement: 1.24
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No