Information card for entry 4027034

Structure parameters

• Chemical name: 2-isopropyl-5,5-dimethyl-6-phenethyl-1,3-dioxan-4-ol
• Formula: C17 H26 O3
• Calculated formula: C17 H26 O3
• SMILES: O1[C@H](O[C@H](C([C@H]1O)(C)C)CCc1ccccc1)C(C)C.O1[C@@H](O[C@@H](C([C@@H]1O)(C)C)CCc1ccccc1)C(C)C
• Title of publication: Histidine-Catalyzed Asymmetric Aldol Addition of Enolizable Aldehydes: Insights into its Mechanism
• Authors of publication: Ulf Scheffler; Rainer Mahrwald
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2012
• Journal volume: 77
• Pages of publication: 2310 - 2330
• a: 11.3676 ± 0.0006 Å
• b: 12.1304 ± 0.0006 Å
• c: 11.3295 ± 0.0006 Å
• α: 90°
• β: 90.147 ± 0.004°
• γ: 90°
• Cell volume: 1562.26 ± 0.14 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0551
• Residual factor for significantly intense reflections: 0.0466
• Weighted residual factors for significantly intense reflections: 0.1295
• Weighted residual factors for all reflections included in the refinement: 0.1353
• Goodness-of-fit parameter for all reflections included in the refinement: 1.007
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No