Information card for entry 7152458

Structure parameters

• Formula: C16 H31 N O4
• Calculated formula: C16 H31 N O4
• SMILES: O=C(OC(C)(C)C)C[C@H](NC(C)C)[C@@H]1OC(O[C@H]1C)(C)C
• Title of publication: On the origins of diastereoselectivity in the conjugate additions of the antipodes of lithium N-benzyl-(N-α-methylbenzyl)amide to enantiopure cis- and trans-dioxolane containing α,β-unsaturated esters.
• Authors of publication: Davies, Stephen G.; Foster, Emma M.; Frost, Aileen B.; Lee, James A.; Roberts, Paul M.; Thomson, James E.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2012
• Journal volume: 10
• Journal issue: 30
• Pages of publication: 6186 - 6200
• a: 22.1832 ± 0.0006 Å
• b: 5.8375 ± 0.0002 Å
• c: 14.5119 ± 0.0004 Å
• α: 90°
• β: 105.895 ± 0.0012°
• γ: 90°
• Cell volume: 1807.36 ± 0.09 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 4
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0494
• Residual factor for significantly intense reflections: 0.0465
• Weighted residual factors for all reflections: 0.121
• Weighted residual factors for significantly intense reflections: 0.1165
• Weighted residual factors for all reflections included in the refinement: 0.121
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9701
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No