Information card for entry 4027033

Structure parameters

• Chemical name: 1(R)-((4R,5S)-4-(Hydroxymethyl)-2,2,5-trimethyl-1,3-dioxolan-4-yl) ((4S,5S)-2,2,5-trimethyl-1,3-dioxolan-4-yl)methanol
• Formula: C14 H26 O6
• Calculated formula: C14 H26 O6
• SMILES: O1[C@H]([C@@](OC1(C)C)([C@H](O)[C@@H]1OC(O[C@H]1C)(C)C)CO)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: 7.9057 ± 0.0016 Å
• b: 9.811 ± 0.002 Å
• c: 19.575 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1518.3 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0524
• Residual factor for significantly intense reflections: 0.0441
• Weighted residual factors for significantly intense reflections: 0.1258
• Weighted residual factors for all reflections included in the refinement: 0.1323
• Goodness-of-fit parameter for all reflections included in the refinement: 1.182
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No