Information card for entry 4129867

Structure parameters

• Formula: C18 H32 O5
• Calculated formula: C18 H30 O5
• SMILES: O[C@H]([C@@H](C)[C@H](O)[C@H]([C@H](O)[C@@H](C)CO)C)CCc1ccccc1.O
• Title of publication: Catalytic Asymmetric Iterative/Domino Aldehyde Cross-Aldol Reactions for the Rapid and Flexible Synthesis of 1,3-Polyols.
• Authors of publication: Lin, Luqing; Yamamoto, Kumiko; Mitsunuma, Harunobu; Kanzaki, Yamato; Matsunaga, Shigeki; Kanai, Motomu
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2015
• Journal volume: 137
• Journal issue: 49
• Pages of publication: 15418 - 15421
• a: 6.2435 ± 0.0002 Å
• b: 8.0069 ± 0.0002 Å
• c: 18.0851 ± 0.0004 Å
• α: 90°
• β: 92.9155 ± 0.0019°
• γ: 90°
• Cell volume: 902.92 ± 0.04 ų
• Cell temperature: 103 ± 2 K
• Ambient diffraction temperature: 103 ± 2 K
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0597
• Residual factor for significantly intense reflections: 0.043
• Weighted residual factors for significantly intense reflections: 0.1155
• Weighted residual factors for all reflections included in the refinement: 0.1536
• Goodness-of-fit parameter for all reflections included in the refinement: 1.177
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No