Information card for entry 7117460

Structure parameters

• Chemical name: 1-(Naphthalen-2-yl)-2-((2R,4R)-2-pentyl-1,3-dioxan-4-yl)ethanone
• Formula: C21 H26 O3
• Calculated formula: C21 H26 O3
• SMILES: O1[C@@H](CC(=O)c2cc3c(cc2)cccc3)CCO[C@H]1CCCCC
• Title of publication: A chiral phosphoric acid catalyst for asymmetric construction of 1,3-dioxanes
• Authors of publication: Akira Matsumoto; Keisuke Asano; Seijiro Matsubara
• Journal of publication: Chem.Commun.
• Year of publication: 2015
• Journal volume: 51
• Pages of publication: 11693
• a: 5.7682 ± 0.0002 Å
• b: 7.7444 ± 0.0003 Å
• c: 39.9505 ± 0.0014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1784.64 ± 0.11 ų
• Cell temperature: 93 K
• Ambient diffraction temperature: 93 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: 0.0732
• Residual factor for significantly intense reflections: 0.0683
• Weighted residual factors for significantly intense reflections: 0.1808
• Weighted residual factors for all reflections included in the refinement: 0.1857
• Goodness-of-fit parameter for all reflections included in the refinement: 1.11
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No